Compound detail

SMILES: N#Cc1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12

Formula: C17H12N6O2S | MW: 364.3900000000001

LogP: 1.6749799999999997 | TPSA: 140.68

HBA/HBD: 6/2 | RotB: 2

InChIKey: DXOAWJNLBQVVMT-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Quinoxaline Clear highlight

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Primary amine Nitrile Sulfonamide

Ring system

Benzene ×2 Quinazoline Quinoxaline Pyrazine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.167870	-
DOCK_BASE_INTER_RANK	-0.956395	-
DOCK_BASE_INTER_RANK	-1.075020	-
DOCK_BASE_INTER_RANK	-1.069920	-
DOCK_BASE_INTER_RANK	-0.940747	-
DOCK_BASE_INTER_RANK	-0.925088	-
DOCK_BASE_INTER_RANK	-1.415090	-
DOCK_BASE_INTER_RANK	-0.770281	-
DOCK_BASE_INTER_RANK	-0.931990	-
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	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	4.064661	-
DOCK_FINAL_RANK	2.261262	-
DOCK_FINAL_RANK	4.605834	-
DOCK_FINAL_RANK	3.262137	-
DOCK_FINAL_RANK	4.178544	-
DOCK_FINAL_RANK	3.481530	-
DOCK_FINAL_RANK	2.521022	-
DOCK_FINAL_RANK	2.529945	-
DOCK_FINAL_RANK	2.445465	-
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_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:ALA102	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA283	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN193	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:HIS428	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET400	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE284	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:THR21	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR285	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR114	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL228	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::C:ALA338	1	-
DOCK_IFP::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS57	1	-
DOCK_IFP::C:GLU202	1	-
DOCK_IFP::C:GLY56	1	-
DOCK_IFP::C:ILE199	1	-
DOCK_IFP::C:LEU334	1	-
DOCK_IFP::C:LYS60	1	-
DOCK_IFP::C:MET333	1	-
DOCK_IFP::C:NDP800	1	-
DOCK_IFP::C:PHE182	1	-
DOCK_IFP::C:PHE203	1	-
DOCK_IFP::C:PHE367	1	-
DOCK_IFP::C:PRO336	1	-
DOCK_IFP::C:SER162	1	-
DOCK_IFP::C:SER178	1	-
DOCK_IFP::C:THR335	1	-
DOCK_IFP::C:THR51	1	-
DOCK_IFP::C:VAL55	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_MAX_CLASH_OVERLAP	0.691868	-
DOCK_MAX_CLASH_OVERLAP	0.691810	-
DOCK_MAX_CLASH_OVERLAP	0.691761	-
DOCK_MAX_CLASH_OVERLAP	0.691778	-
DOCK_MAX_CLASH_OVERLAP	0.691783	-
DOCK_MAX_CLASH_OVERLAP	0.691799	-
DOCK_MAX_CLASH_OVERLAP	0.691829	-
DOCK_MAX_CLASH_OVERLAP	0.691746	-
DOCK_MAX_CLASH_OVERLAP	0.691794	-
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	4.036877	-
DOCK_PRE_RANK	2.229070	-
DOCK_PRE_RANK	4.583112	-
DOCK_PRE_RANK	3.232915	-
DOCK_PRE_RANK	4.155204	-
DOCK_PRE_RANK	3.442787	-
DOCK_PRE_RANK	2.500753	-
DOCK_PRE_RANK	2.507741	-
DOCK_PRE_RANK	2.420115	-
DOCK_PRIMARY_POSE_ID	3207	-
DOCK_PRIMARY_POSE_ID	7296	-
DOCK_PRIMARY_POSE_ID	7957	-
DOCK_PRIMARY_POSE_ID	9317	-
DOCK_PRIMARY_POSE_ID	10716	-
DOCK_PRIMARY_POSE_ID	11387	-
DOCK_PRIMARY_POSE_ID	12701	-
DOCK_PRIMARY_POSE_ID	13396	-
DOCK_PRIMARY_POSE_ID	14090	-
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_t05	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL228;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ASN193;A:GLU192;A:GLY191;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PRO223;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA283;A:ARG242;A:ARG50;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LYS51;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ALA365;A:ARG331;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL366	-
DOCK_RESIDUE_CONTACTS	C:ALA338;C:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:THR335;C:THR51;C:VAL55	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:MET400;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCAFFOLD	c1ccc(-n2ccc3nc4ccccc4nc32)cc1	-
DOCK_SCORE	-30.060500	-
DOCK_SCORE	-21.462300	-
DOCK_SCORE	-27.667500	-
DOCK_SCORE	-27.791000	-
DOCK_SCORE	-23.035800	-
DOCK_SCORE	-22.453000	-
DOCK_SCORE	-32.699300	-
DOCK_SCORE	-19.858500	-
DOCK_SCORE	-23.380300	-
DOCK_SCORE_INTER	-30.364500	-
DOCK_SCORE_INTER	-24.866300	-
DOCK_SCORE_INTER	-27.950400	-
DOCK_SCORE_INTER	-27.817800	-
DOCK_SCORE_INTER	-24.459400	-
DOCK_SCORE_INTER	-24.052300	-
DOCK_SCORE_INTER	-36.792300	-
DOCK_SCORE_INTER	-20.027300	-
DOCK_SCORE_INTER	-24.231700	-
DOCK_SCORE_INTER_KCAL	-7.252439	-
DOCK_SCORE_INTER_KCAL	-5.939216	-
DOCK_SCORE_INTER_KCAL	-6.675841	-
DOCK_SCORE_INTER_KCAL	-6.644170	-
DOCK_SCORE_INTER_KCAL	-5.842030	-
DOCK_SCORE_INTER_KCAL	-5.744796	-
DOCK_SCORE_INTER_KCAL	-8.787694	-
DOCK_SCORE_INTER_KCAL	-4.783440	-
DOCK_SCORE_INTER_KCAL	-5.787645	-
DOCK_SCORE_INTER_NORM	-1.167870	-
DOCK_SCORE_INTER_NORM	-0.956395	-
DOCK_SCORE_INTER_NORM	-1.075020	-
DOCK_SCORE_INTER_NORM	-1.069920	-
DOCK_SCORE_INTER_NORM	-0.940747	-
DOCK_SCORE_INTER_NORM	-0.925088	-
DOCK_SCORE_INTER_NORM	-1.415090	-
DOCK_SCORE_INTER_NORM	-0.770281	-
DOCK_SCORE_INTER_NORM	-0.931990	-
DOCK_SCORE_INTRA	0.304016	-
DOCK_SCORE_INTRA	3.403910	-
DOCK_SCORE_INTRA	0.282866	-
DOCK_SCORE_INTRA	0.026810	-
DOCK_SCORE_INTRA	1.423670	-
DOCK_SCORE_INTRA	1.599320	-
DOCK_SCORE_INTRA	4.092980	-
DOCK_SCORE_INTRA	0.168757	-
DOCK_SCORE_INTRA	0.851401	-
DOCK_SCORE_INTRA_KCAL	0.072613	-
DOCK_SCORE_INTRA_KCAL	0.813010	-
DOCK_SCORE_INTRA_KCAL	0.067561	-
DOCK_SCORE_INTRA_KCAL	0.006404	-
DOCK_SCORE_INTRA_KCAL	0.340038	-
DOCK_SCORE_INTRA_KCAL	0.381991	-
DOCK_SCORE_INTRA_KCAL	0.977592	-
DOCK_SCORE_INTRA_KCAL	0.040307	-
DOCK_SCORE_INTRA_KCAL	0.203354	-
DOCK_SCORE_INTRA_NORM	0.011693	-
DOCK_SCORE_INTRA_NORM	0.130920	-
DOCK_SCORE_INTRA_NORM	0.010880	-
DOCK_SCORE_INTRA_NORM	0.001031	-
DOCK_SCORE_INTRA_NORM	0.054757	-
DOCK_SCORE_INTRA_NORM	0.061512	-
DOCK_SCORE_INTRA_NORM	0.157422	-
DOCK_SCORE_INTRA_NORM	0.006491	-
DOCK_SCORE_INTRA_NORM	0.032746	-
DOCK_SCORE_KCAL	-7.179830	-
DOCK_SCORE_KCAL	-5.126185	-
DOCK_SCORE_KCAL	-6.608272	-
DOCK_SCORE_KCAL	-6.637769	-
DOCK_SCORE_KCAL	-5.502009	-
DOCK_SCORE_KCAL	-5.362809	-
DOCK_SCORE_KCAL	-7.810097	-
DOCK_SCORE_KCAL	-4.743123	-
DOCK_SCORE_KCAL	-5.584291	-
DOCK_SCORE_NORM	-1.156170	-
DOCK_SCORE_NORM	-0.825475	-
DOCK_SCORE_NORM	-1.064140	-
DOCK_SCORE_NORM	-1.068880	-
DOCK_SCORE_NORM	-0.885991	-
DOCK_SCORE_NORM	-0.863575	-
DOCK_SCORE_NORM	-1.257670	-
DOCK_SCORE_NORM	-0.763790	-
DOCK_SCORE_NORM	-0.899244	-
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	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_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_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_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	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T19_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
DOCK_SOURCE_FORMULA	C17H12N6O2S	-
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_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	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_LOGP	1.674980	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_MW	364.390000	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_NAME	Z56775819	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_SOURCE_TPSA	140.680000	-
DOCK_STRAIN_DELTA	22.041017	-
DOCK_STRAIN_DELTA	24.969220	-
DOCK_STRAIN_DELTA	18.246307	-
DOCK_STRAIN_DELTA	23.028314	-
DOCK_STRAIN_DELTA	18.740584	-
DOCK_STRAIN_DELTA	28.875914	-
DOCK_STRAIN_DELTA	16.179515	-
DOCK_STRAIN_DELTA	17.823834	-
DOCK_STRAIN_DELTA	20.284444	-
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	T05	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T14	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
DOCK_TARGET	T20	-
DOCK_TARGET	T21	-
EXACT_MASS	364.07424462399996	Da
FORMULA	C17H12N6O2S	-
HBA	6	-
HBD	2	-
LOGP	1.6749799999999997	-
MOL_WEIGHT	364.3900000000001	g/mol
QED_SCORE	0.5541364618856124	-
ROTATABLE_BONDS	2	-
TPSA	140.68	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	4.064661269329177	-30.0605	-	-	-	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
497	4.064661269329177	-1.16787	-30.0605	6	15	-	-	-	-	-	-	no	geometry warning; 10 clashes; 3 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 22.0	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

Z56775819

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