Compound detail

SMILES: O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O

Formula: C18H14N4O5S | MW: 398.40000000000015

LogP: 3.7016000000000018 | TPSA: 141.31

HBA/HBD: 7/3 | RotB: 6

InChIKey: NCEXYHBECQHGNR-MRCUWXFGSA-N

Recognized patterns

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

Highlighted: 1 pattern Azo Clear highlight

Bio motif

Salicylate Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Phenol Sulfonamide Azo

Ring system

Benzene ×2 Pyridine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.951393	-
DOCK_BASE_INTER_RANK	-1.075970	-
DOCK_BASE_INTER_RANK	-0.929171	-
DOCK_BASE_INTER_RANK	-0.987943	-
DOCK_BASE_INTER_RANK	-0.880563	-
DOCK_BASE_INTER_RANK	-0.889484	-
DOCK_BASE_INTER_RANK	-0.751854	-
DOCK_BASE_INTER_RANK	-1.064270	-
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	14.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	21	-
DOCK_FINAL_RANK	4.520954	-
DOCK_FINAL_RANK	1.175663	-
DOCK_FINAL_RANK	2.107704	-
DOCK_FINAL_RANK	5.137689	-
DOCK_FINAL_RANK	3.045522	-
DOCK_FINAL_RANK	4.364804	-
DOCK_FINAL_RANK	2.689294	-
DOCK_FINAL_RANK	3.761034	-
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:ALA209	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:FAD501	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY215	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS16	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER112	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER44	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	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:ILE45	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	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	0.652389	-
DOCK_MAX_CLASH_OVERLAP	0.652355	-
DOCK_MAX_CLASH_OVERLAP	0.637353	-
DOCK_MAX_CLASH_OVERLAP	0.662292	-
DOCK_MAX_CLASH_OVERLAP	0.637406	-
DOCK_MAX_CLASH_OVERLAP	0.652414	-
DOCK_MAX_CLASH_OVERLAP	0.662289	-
DOCK_MAX_CLASH_OVERLAP	0.652348	-
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	4.477199	-
DOCK_PRE_RANK	1.110074	-
DOCK_PRE_RANK	2.050711	-
DOCK_PRE_RANK	5.099074	-
DOCK_PRE_RANK	2.988004	-
DOCK_PRE_RANK	4.315552	-
DOCK_PRE_RANK	2.633170	-
DOCK_PRE_RANK	3.717585	-
DOCK_PRIMARY_POSE_ID	1918	-
DOCK_PRIMARY_POSE_ID	3251	-
DOCK_PRIMARY_POSE_ID	5967	-
DOCK_PRIMARY_POSE_ID	7996	-
DOCK_PRIMARY_POSE_ID	10741	-
DOCK_PRIMARY_POSE_ID	11415	-
DOCK_PRIMARY_POSE_ID	12098	-
DOCK_PRIMARY_POSE_ID	14129	-
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_t09	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t21	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL49;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:LEU188;A:LEU226;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ARG228;A:ARG287;A:FAD501;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:TYR221	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53	-
DOCK_RESIDUE_CONTACTS	A:ARG137;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	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(N=c1cccc[nH]1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(N=c1cccc[nH]1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1	-
DOCK_SCORE	-24.131500	-
DOCK_SCORE	-27.102400	-
DOCK_SCORE	-24.912600	-
DOCK_SCORE	-22.516200	-
DOCK_SCORE	-22.263100	-
DOCK_SCORE	-23.789600	-
DOCK_SCORE	-19.032000	-
DOCK_SCORE	-28.852600	-
DOCK_SCORE_INTER	-26.639000	-
DOCK_SCORE_INTER	-30.127200	-
DOCK_SCORE_INTER	-26.016800	-
DOCK_SCORE_INTER	-27.662400	-
DOCK_SCORE_INTER	-24.655800	-
DOCK_SCORE_INTER	-24.905600	-
DOCK_SCORE_INTER	-21.051900	-
DOCK_SCORE_INTER	-29.799700	-
DOCK_SCORE_INTER_KCAL	-6.362619	-
DOCK_SCORE_INTER_KCAL	-7.195761	-
DOCK_SCORE_INTER_KCAL	-6.214009	-
DOCK_SCORE_INTER_KCAL	-6.607054	-
DOCK_SCORE_INTER_KCAL	-5.888939	-
DOCK_SCORE_INTER_KCAL	-5.948603	-
DOCK_SCORE_INTER_KCAL	-5.028162	-
DOCK_SCORE_INTER_KCAL	-7.117539	-
DOCK_SCORE_INTER_NORM	-0.951393	-
DOCK_SCORE_INTER_NORM	-1.075970	-
DOCK_SCORE_INTER_NORM	-0.929171	-
DOCK_SCORE_INTER_NORM	-0.987943	-
DOCK_SCORE_INTER_NORM	-0.880563	-
DOCK_SCORE_INTER_NORM	-0.889484	-
DOCK_SCORE_INTER_NORM	-0.751854	-
DOCK_SCORE_INTER_NORM	-1.064270	-
DOCK_SCORE_INTRA	2.507490	-
DOCK_SCORE_INTRA	3.024750	-
DOCK_SCORE_INTRA	1.104160	-
DOCK_SCORE_INTRA	5.146190	-
DOCK_SCORE_INTRA	2.392660	-
DOCK_SCORE_INTRA	1.115940	-
DOCK_SCORE_INTRA	2.019860	-
DOCK_SCORE_INTRA	0.947023	-
DOCK_SCORE_INTRA_KCAL	0.598904	-
DOCK_SCORE_INTRA_KCAL	0.722449	-
DOCK_SCORE_INTRA_KCAL	0.263724	-
DOCK_SCORE_INTRA_KCAL	1.229147	-
DOCK_SCORE_INTRA_KCAL	0.571477	-
DOCK_SCORE_INTRA_KCAL	0.266538	-
DOCK_SCORE_INTRA_KCAL	0.482435	-
DOCK_SCORE_INTRA_KCAL	0.226193	-
DOCK_SCORE_INTRA_NORM	0.089553	-
DOCK_SCORE_INTRA_NORM	0.108027	-
DOCK_SCORE_INTRA_NORM	0.039434	-
DOCK_SCORE_INTRA_NORM	0.183792	-
DOCK_SCORE_INTRA_NORM	0.085452	-
DOCK_SCORE_INTRA_NORM	0.039855	-
DOCK_SCORE_INTRA_NORM	0.072138	-
DOCK_SCORE_INTRA_NORM	0.033822	-
DOCK_SCORE_KCAL	-5.763712	-
DOCK_SCORE_KCAL	-6.473300	-
DOCK_SCORE_KCAL	-5.950275	-
DOCK_SCORE_KCAL	-5.377904	-
DOCK_SCORE_KCAL	-5.317452	-
DOCK_SCORE_KCAL	-5.682051	-
DOCK_SCORE_KCAL	-4.545717	-
DOCK_SCORE_KCAL	-6.891328	-
DOCK_SCORE_NORM	-0.861840	-
DOCK_SCORE_NORM	-0.967943	-
DOCK_SCORE_NORM	-0.889737	-
DOCK_SCORE_NORM	-0.804151	-
DOCK_SCORE_NORM	-0.795111	-
DOCK_SCORE_NORM	-0.849629	-
DOCK_SCORE_NORM	-0.679716	-
DOCK_SCORE_NORM	-1.030450	-
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	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_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	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T21_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_FORMULA	C18H14N4O5S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
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	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_LOGP	3.123500	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_LOGP	3.123500	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_LOGP	3.701600	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_MW	398.400000	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
DOCK_SOURCE_NAME	Z1521554012	-
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	141.310000	-
DOCK_SOURCE_TPSA	141.310000	-
DOCK_SOURCE_TPSA	144.540000	-
DOCK_SOURCE_TPSA	141.310000	-
DOCK_SOURCE_TPSA	144.540000	-
DOCK_SOURCE_TPSA	141.310000	-
DOCK_SOURCE_TPSA	141.310000	-
DOCK_SOURCE_TPSA	141.310000	-
DOCK_STRAIN_DELTA	31.604519	-
DOCK_STRAIN_DELTA	41.936006	-
DOCK_STRAIN_DELTA	38.095250	-
DOCK_STRAIN_DELTA	28.804074	-
DOCK_STRAIN_DELTA	38.336628	-
DOCK_STRAIN_DELTA	34.405195	-
DOCK_STRAIN_DELTA	37.693759	-
DOCK_STRAIN_DELTA	31.443072	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T09	-
DOCK_TARGET	T12	-
DOCK_TARGET	T16	-
DOCK_TARGET	T17	-
DOCK_TARGET	T18	-
DOCK_TARGET	T21	-
EXACT_MASS	398.068490548	Da
FORMULA	C18H14N4O5S	-
HBA	7	-
HBD	3	-
LOGP	3.7016000000000018	-
MOL_WEIGHT	398.40000000000015	g/mol
QED_SCORE	0.540588221719654	-
ROTATABLE_BONDS	6	-
TPSA	141.31	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
T18	T18	selection_import_t18	1	2.689294324477287	-19.032	-	-	-	Best pose

T18 — T18 1 poses · report selection_import_t18

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
577	2.689294324477287	-0.751854	-19.032	5	13	-	-	-	-	-	-	no	geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.7	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

Z1521554012

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