Compound detail

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1

Formula: C15H16ClN3O5S2 | MW: 417.89600000000013

LogP: 0.6072999999999997 | TPSA: 149.42

HBA/HBD: 5/3 | RotB: 6

InChIKey: IRYKXDYOTQBKHB-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere ×2 H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Sulfonamide ×2 Chlorine

Ring system

Benzene ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.991228	-
DOCK_BASE_INTER_RANK	-1.111730	-
DOCK_BASE_INTER_RANK	-0.996974	-
DOCK_BASE_INTER_RANK	-1.164810	-
DOCK_BASE_INTER_RANK	-0.932022	-
DOCK_BASE_INTER_RANK	-0.797676	-
DOCK_BASE_INTER_RANK	-0.955549	-
DOCK_BASE_INTER_RANK	-1.467120	-
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	8.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	21	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	3.519690	-
DOCK_FINAL_RANK	4.144949	-
DOCK_FINAL_RANK	3.649116	-
DOCK_FINAL_RANK	1.281315	-
DOCK_FINAL_RANK	4.392249	-
DOCK_FINAL_RANK	1.961709	-
DOCK_FINAL_RANK	4.496744	-
DOCK_FINAL_RANK	5.625706	-
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_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:ALA10	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA182	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG100	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:ARG17	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY49	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:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO224	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO91	1	-
DOCK_IFP::A:PRO99	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER99	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP49	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER43	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	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_MAX_CLASH_OVERLAP	0.675451	-
DOCK_MAX_CLASH_OVERLAP	0.693794	-
DOCK_MAX_CLASH_OVERLAP	0.727926	-
DOCK_MAX_CLASH_OVERLAP	0.618398	-
DOCK_MAX_CLASH_OVERLAP	0.618470	-
DOCK_MAX_CLASH_OVERLAP	0.618354	-
DOCK_MAX_CLASH_OVERLAP	0.618368	-
DOCK_MAX_CLASH_OVERLAP	0.618436	-
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	3.485221	-
DOCK_PRE_RANK	4.098163	-
DOCK_PRE_RANK	3.604741	-
DOCK_PRE_RANK	1.226746	-
DOCK_PRE_RANK	4.366557	-
DOCK_PRE_RANK	1.923958	-
DOCK_PRE_RANK	4.448785	-
DOCK_PRE_RANK	5.600137	-
DOCK_PRIMARY_POSE_ID	590	-
DOCK_PRIMARY_POSE_ID	3276	-
DOCK_PRIMARY_POSE_ID	3956	-
DOCK_PRIMARY_POSE_ID	4624	-
DOCK_PRIMARY_POSE_ID	6677	-
DOCK_PRIMARY_POSE_ID	12120	-
DOCK_PRIMARY_POSE_ID	14155	-
DOCK_PRIMARY_POSE_ID	14832	-
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_t01	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA182;A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO224;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCAFFOLD	O=C(NCCc1ccccc1)c1ccccc1	-
DOCK_SCORE	-22.629200	-
DOCK_SCORE	-25.579200	-
DOCK_SCORE	-24.952800	-
DOCK_SCORE	-29.219100	-
DOCK_SCORE	-23.608700	-
DOCK_SCORE	-21.420300	-
DOCK_SCORE	-21.497900	-
DOCK_SCORE	-38.328900	-
DOCK_SCORE_INTER	-25.771900	-
DOCK_SCORE_INTER	-28.904900	-
DOCK_SCORE_INTER	-25.921300	-
DOCK_SCORE_INTER	-30.285200	-
DOCK_SCORE_INTER	-24.232600	-
DOCK_SCORE_INTER	-20.739600	-
DOCK_SCORE_INTER	-24.844300	-
DOCK_SCORE_INTER	-38.145000	-
DOCK_SCORE_INTER_KCAL	-6.155515	-
DOCK_SCORE_INTER_KCAL	-6.903820	-
DOCK_SCORE_INTER_KCAL	-6.191199	-
DOCK_SCORE_INTER_KCAL	-7.233499	-
DOCK_SCORE_INTER_KCAL	-5.787860	-
DOCK_SCORE_INTER_KCAL	-4.953571	-
DOCK_SCORE_INTER_KCAL	-5.933962	-
DOCK_SCORE_INTER_KCAL	-9.110781	-
DOCK_SCORE_INTER_NORM	-0.991228	-
DOCK_SCORE_INTER_NORM	-1.111730	-
DOCK_SCORE_INTER_NORM	-0.996974	-
DOCK_SCORE_INTER_NORM	-1.164810	-
DOCK_SCORE_INTER_NORM	-0.932022	-
DOCK_SCORE_INTER_NORM	-0.797676	-
DOCK_SCORE_INTER_NORM	-0.955549	-
DOCK_SCORE_INTER_NORM	-1.467120	-
DOCK_SCORE_INTRA	3.142700	-
DOCK_SCORE_INTRA	3.325680	-
DOCK_SCORE_INTRA	0.968496	-
DOCK_SCORE_INTRA	1.066100	-
DOCK_SCORE_INTRA	0.623882	-
DOCK_SCORE_INTRA	-0.680711	-
DOCK_SCORE_INTRA	3.346400	-
DOCK_SCORE_INTRA	-0.183844	-
DOCK_SCORE_INTRA_KCAL	0.750621	-
DOCK_SCORE_INTRA_KCAL	0.794325	-
DOCK_SCORE_INTRA_KCAL	0.231321	-
DOCK_SCORE_INTRA_KCAL	0.254634	-
DOCK_SCORE_INTRA_KCAL	0.149012	-
DOCK_SCORE_INTRA_KCAL	-0.162585	-
DOCK_SCORE_INTRA_KCAL	0.799274	-
DOCK_SCORE_INTRA_KCAL	-0.043910	-
DOCK_SCORE_INTRA_NORM	0.120873	-
DOCK_SCORE_INTRA_NORM	0.127911	-
DOCK_SCORE_INTRA_NORM	0.037250	-
DOCK_SCORE_INTRA_NORM	0.041004	-
DOCK_SCORE_INTRA_NORM	0.023995	-
DOCK_SCORE_INTRA_NORM	-0.026181	-
DOCK_SCORE_INTRA_NORM	0.128708	-
DOCK_SCORE_INTRA_NORM	-0.007071	-
DOCK_SCORE_KCAL	-5.404894	-
DOCK_SCORE_KCAL	-6.109490	-
DOCK_SCORE_KCAL	-5.959876	-
DOCK_SCORE_KCAL	-6.978865	-
DOCK_SCORE_KCAL	-5.638844	-
DOCK_SCORE_KCAL	-5.116153	-
DOCK_SCORE_KCAL	-5.134687	-
DOCK_SCORE_KCAL	-9.154704	-
DOCK_SCORE_NORM	-0.870354	-
DOCK_SCORE_NORM	-0.983817	-
DOCK_SCORE_NORM	-0.959724	-
DOCK_SCORE_NORM	-1.123810	-
DOCK_SCORE_NORM	-0.908027	-
DOCK_SCORE_NORM	-0.823858	-
DOCK_SCORE_NORM	-0.826841	-
DOCK_SCORE_NORM	-1.474190	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
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_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_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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_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	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_FORMULA	C15H16ClN3O5S2	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
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	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_LOGP	0.607300	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_MW	417.896000	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_NAME	Z32377576	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_SOURCE_TPSA	149.420000	-
DOCK_STRAIN_DELTA	26.378921	-
DOCK_STRAIN_DELTA	33.170322	-
DOCK_STRAIN_DELTA	31.929475	-
DOCK_STRAIN_DELTA	36.967371	-
DOCK_STRAIN_DELTA	20.538166	-
DOCK_STRAIN_DELTA	28.312143	-
DOCK_STRAIN_DELTA	33.762305	-
DOCK_STRAIN_DELTA	20.447105	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T05	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T10	-
DOCK_TARGET	T18	-
DOCK_TARGET	T21	-
DOCK_TARGET	T22	-
EXACT_MASS	417.021990292	Da
FORMULA	C15H16ClN3O5S2	-
HBA	5	-
HBD	3	-
LOGP	0.6072999999999997	-
MOL_WEIGHT	417.89600000000013	g/mol
QED_SCORE	0.628732063743141	-
ROTATABLE_BONDS	6	-
TPSA	149.42	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
T21	T21	selection_import_t21	1	4.496744275640383	-21.4979	-	-	-	Best pose

T21 — T21 1 poses · report selection_import_t21

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
597	4.496744275640383	-0.955549	-21.4979	11	16	-	-	-	-	-	-	no	geometry warning; 8 clashes; 3 protein clashes; high strain Δ 33.8	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

Z32377576

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