Compound detail

SMILES: CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1

Formula: C18H16ClN3O3S | MW: 389.86400000000015

LogP: 4.004600000000003 | TPSA: 88.24

HBA/HBD: 6/2 | RotB: 6

InChIKey: AVLBVROSKDFCEM-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

Catechol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 PAINS — catechol

Functional group

Carbonyl Ketone Phenol ×2 Chlorine Sulfide

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.073830	-
DOCK_BASE_INTER_RANK	-1.202790	-
DOCK_BASE_INTER_RANK	-1.190730	-
DOCK_BASE_INTER_RANK	-1.069310	-
DOCK_BASE_INTER_RANK	-0.966006	-
DOCK_BASE_INTER_RANK	-1.062330	-
DOCK_BASE_INTER_RANK	-1.059810	-
DOCK_BASE_INTER_RANK	-0.799576	-
DOCK_BASE_INTER_RANK	-1.237260	-
DOCK_BASE_INTER_RANK	-1.106540	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	1.958410	-
DOCK_FINAL_RANK	3.861265	-
DOCK_FINAL_RANK	-0.290827	-
DOCK_FINAL_RANK	5.155208	-
DOCK_FINAL_RANK	2.794190	-
DOCK_FINAL_RANK	3.472283	-
DOCK_FINAL_RANK	1.838605	-
DOCK_FINAL_RANK	2.428088	-
DOCK_FINAL_RANK	4.287644	-
DOCK_FINAL_RANK	5.633263	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG154	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:GLY50	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE48	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU93	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LEU95	1	-
DOCK_IFP::A:LYS169	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET78	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE170	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER227	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR54	1	-
DOCK_IFP::A:THR71	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:MET75	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::C:ALA363	1	-
DOCK_IFP::C:ALA365	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLY161	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER14	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER364	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::D:ARG287	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.616554	-
DOCK_MAX_CLASH_OVERLAP	0.616546	-
DOCK_MAX_CLASH_OVERLAP	0.615048	-
DOCK_MAX_CLASH_OVERLAP	0.615038	-
DOCK_MAX_CLASH_OVERLAP	0.616670	-
DOCK_MAX_CLASH_OVERLAP	0.616585	-
DOCK_MAX_CLASH_OVERLAP	0.614987	-
DOCK_MAX_CLASH_OVERLAP	0.627210	-
DOCK_MAX_CLASH_OVERLAP	0.614932	-
DOCK_MAX_CLASH_OVERLAP	0.614992	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	1.935224	-
DOCK_PRE_RANK	3.844724	-
DOCK_PRE_RANK	-0.315949	-
DOCK_PRE_RANK	5.135299	-
DOCK_PRE_RANK	2.755310	-
DOCK_PRE_RANK	3.446829	-
DOCK_PRE_RANK	1.812777	-
DOCK_PRE_RANK	2.407332	-
DOCK_PRE_RANK	4.251218	-
DOCK_PRE_RANK	5.595272	-
DOCK_PRIMARY_POSE_ID	1904	-
DOCK_PRIMARY_POSE_ID	3226	-
DOCK_PRIMARY_POSE_ID	4576	-
DOCK_PRIMARY_POSE_ID	6626	-
DOCK_PRIMARY_POSE_ID	7326	-
DOCK_PRIMARY_POSE_ID	8660	-
DOCK_PRIMARY_POSE_ID	9338	-
DOCK_PRIMARY_POSE_ID	12081	-
DOCK_PRIMARY_POSE_ID	12727	-
DOCK_PRIMARY_POSE_ID	14108	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:VAL156;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU93;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG154;A:ARG277;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO275;A:SER200;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	C:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY161;C:GLY56;C:LEU334;C:LYS60;C:NDP800;C:PHE367;C:PRO336;C:SER14;C:SER162;C:SER364;C:THR335;C:THR51	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccccc1	-
DOCK_SCORE	-29.338100	-
DOCK_SCORE	-31.550800	-
DOCK_SCORE	-29.600300	-
DOCK_SCORE	-25.388500	-
DOCK_SCORE	-17.038400	-
DOCK_SCORE	-28.310900	-
DOCK_SCORE	-26.127200	-
DOCK_SCORE	-24.018100	-
DOCK_SCORE	-27.960300	-
DOCK_SCORE	-23.660600	-
DOCK_SCORE_INTER	-27.919500	-
DOCK_SCORE_INTER	-31.272600	-
DOCK_SCORE_INTER	-30.958900	-
DOCK_SCORE_INTER	-27.802100	-
DOCK_SCORE_INTER	-25.116200	-
DOCK_SCORE_INTER	-27.620500	-
DOCK_SCORE_INTER	-27.555000	-
DOCK_SCORE_INTER	-20.789000	-
DOCK_SCORE_INTER	-32.168800	-
DOCK_SCORE_INTER	-28.770200	-
DOCK_SCORE_INTER_KCAL	-6.668461	-
DOCK_SCORE_INTER_KCAL	-7.469335	-
DOCK_SCORE_INTER_KCAL	-7.394409	-
DOCK_SCORE_INTER_KCAL	-6.640420	-
DOCK_SCORE_INTER_KCAL	-5.998904	-
DOCK_SCORE_INTER_KCAL	-6.597046	-
DOCK_SCORE_INTER_KCAL	-6.581402	-
DOCK_SCORE_INTER_KCAL	-4.965369	-
DOCK_SCORE_INTER_KCAL	-7.683389	-
DOCK_SCORE_INTER_KCAL	-6.871647	-
DOCK_SCORE_INTER_NORM	-1.073830	-
DOCK_SCORE_INTER_NORM	-1.202790	-
DOCK_SCORE_INTER_NORM	-1.190730	-
DOCK_SCORE_INTER_NORM	-1.069310	-
DOCK_SCORE_INTER_NORM	-0.966006	-
DOCK_SCORE_INTER_NORM	-1.062330	-
DOCK_SCORE_INTER_NORM	-1.059810	-
DOCK_SCORE_INTER_NORM	-0.799576	-
DOCK_SCORE_INTER_NORM	-1.237260	-
DOCK_SCORE_INTER_NORM	-1.106540	-
DOCK_SCORE_INTRA	-1.418600	-
DOCK_SCORE_INTRA	-0.443446	-
DOCK_SCORE_INTRA	1.358550	-
DOCK_SCORE_INTRA	2.413600	-
DOCK_SCORE_INTRA	8.077440	-
DOCK_SCORE_INTRA	-0.690440	-
DOCK_SCORE_INTRA	1.427790	-
DOCK_SCORE_INTRA	-3.229150	-
DOCK_SCORE_INTRA	3.607160	-
DOCK_SCORE_INTRA	5.109530	-
DOCK_SCORE_INTRA_KCAL	-0.338827	-
DOCK_SCORE_INTRA_KCAL	-0.105915	-
DOCK_SCORE_INTRA_KCAL	0.324484	-
DOCK_SCORE_INTRA_KCAL	0.576479	-
DOCK_SCORE_INTRA_KCAL	1.929264	-
DOCK_SCORE_INTRA_KCAL	-0.164909	-
DOCK_SCORE_INTRA_KCAL	0.341022	-
DOCK_SCORE_INTRA_KCAL	-0.771270	-
DOCK_SCORE_INTRA_KCAL	0.861556	-
DOCK_SCORE_INTRA_KCAL	1.220391	-
DOCK_SCORE_INTRA_NORM	-0.054561	-
DOCK_SCORE_INTRA_NORM	-0.017056	-
DOCK_SCORE_INTRA_NORM	0.052252	-
DOCK_SCORE_INTRA_NORM	0.092831	-
DOCK_SCORE_INTRA_NORM	0.310671	-
DOCK_SCORE_INTRA_NORM	-0.026555	-
DOCK_SCORE_INTRA_NORM	0.054915	-
DOCK_SCORE_INTRA_NORM	-0.124198	-
DOCK_SCORE_INTRA_NORM	0.138737	-
DOCK_SCORE_INTRA_NORM	0.196520	-
DOCK_SCORE_KCAL	-7.007288	-
DOCK_SCORE_KCAL	-7.535782	-
DOCK_SCORE_KCAL	-7.069913	-
DOCK_SCORE_KCAL	-6.063942	-
DOCK_SCORE_KCAL	-4.069554	-
DOCK_SCORE_KCAL	-6.761945	-
DOCK_SCORE_KCAL	-6.240377	-
DOCK_SCORE_KCAL	-5.736627	-
DOCK_SCORE_KCAL	-6.678206	-
DOCK_SCORE_KCAL	-5.651240	-
DOCK_SCORE_NORM	-1.128390	-
DOCK_SCORE_NORM	-1.213490	-
DOCK_SCORE_NORM	-1.138470	-
DOCK_SCORE_NORM	-0.976482	-
DOCK_SCORE_NORM	-0.655323	-
DOCK_SCORE_NORM	-1.088880	-
DOCK_SCORE_NORM	-1.004890	-
DOCK_SCORE_NORM	-0.923774	-
DOCK_SCORE_NORM	-1.075400	-
DOCK_SCORE_NORM	-0.910024	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.165312	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000325	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.601263	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.006358	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000013	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.023126	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_FORMULA	C18H16ClN3O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_LOGP	4.004600	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_MW	389.864000	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_NAME	Z16211652	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_SOURCE_TPSA	88.240000	-
DOCK_STRAIN_DELTA	18.618217	-
DOCK_STRAIN_DELTA	12.631602	-
DOCK_STRAIN_DELTA	20.113665	-
DOCK_STRAIN_DELTA	15.860685	-
DOCK_STRAIN_DELTA	28.953477	-
DOCK_STRAIN_DELTA	20.362029	-
DOCK_STRAIN_DELTA	20.638541	-
DOCK_STRAIN_DELTA	16.604208	-
DOCK_STRAIN_DELTA	27.544474	-
DOCK_STRAIN_DELTA	28.449171	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T07	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T18	-
DOCK_TARGET	T19	-
DOCK_TARGET	T21	-
EXACT_MASS	389.06009005199996	Da
FORMULA	C18H16ClN3O3S	-
HBA	6	-
HBD	2	-
LOGP	4.004600000000003	-
MOL_WEIGHT	389.86400000000015	g/mol
QED_SCORE	0.37602885963149557	-
ROTATABLE_BONDS	6	-
TPSA	88.24	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T05	T05	selection_import_t05	1	3.8612649837231396	-31.5508	-	-	-	Best pose

T05 — T05 1 poses · report selection_import_t05

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
516	3.8612649837231396	-1.20279	-31.5508	4	13	-	-	-	-	-	-	no	geometry warning; 9 clashes; 3 protein clashes; 4 cofactor-context clashes	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

Z16211652

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer