Compound detail

SMILES: CSc1nc(=O)c(NS(=O)(=O)c2ccc(N)cc2)c(N)[nH]1

Formula: C11H13N5O3S2 | MW: 327.3910000000001

LogP: 0.45699999999999974 | TPSA: 143.96

HBA/HBD: 7/4 | RotB: 4

InChIKey: MUESUJZNJLEOGE-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Sulfonamide Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2

Functional group

Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.365960	-
DOCK_BASE_INTER_RANK	-1.348420	-
DOCK_BASE_INTER_RANK	-1.426600	-
DOCK_BASE_INTER_RANK	-1.079920	-
DOCK_BASE_INTER_RANK	-1.266310	-
DOCK_BASE_INTER_RANK	-1.236780	-
DOCK_BASE_INTER_RANK	-1.181530	-
DOCK_BASE_INTER_RANK	-1.293200	-
DOCK_BASE_INTER_RANK	-1.178160	-
DOCK_BASE_INTER_RANK	-1.119290	-
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	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	2.683931	-
DOCK_FINAL_RANK	2.984846	-
DOCK_FINAL_RANK	2.168932	-
DOCK_FINAL_RANK	1.280010	-
DOCK_FINAL_RANK	3.449932	-
DOCK_FINAL_RANK	4.729657	-
DOCK_FINAL_RANK	2.238616	-
DOCK_FINAL_RANK	4.285081	-
DOCK_FINAL_RANK	1.742345	-
DOCK_FINAL_RANK	2.610766	-
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:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ALA34	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY157	1	-
DOCK_IFP::A:GLY39	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET82	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TRP49	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE182	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL88	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	0.661074	-
DOCK_MAX_CLASH_OVERLAP	0.661056	-
DOCK_MAX_CLASH_OVERLAP	0.668634	-
DOCK_MAX_CLASH_OVERLAP	0.661051	-
DOCK_MAX_CLASH_OVERLAP	0.653730	-
DOCK_MAX_CLASH_OVERLAP	0.653824	-
DOCK_MAX_CLASH_OVERLAP	0.661090	-
DOCK_MAX_CLASH_OVERLAP	0.649718	-
DOCK_MAX_CLASH_OVERLAP	0.649754	-
DOCK_MAX_CLASH_OVERLAP	0.653821	-
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	2.649876	-
DOCK_PRE_RANK	2.953812	-
DOCK_PRE_RANK	2.131452	-
DOCK_PRE_RANK	1.240562	-
DOCK_PRE_RANK	3.397716	-
DOCK_PRE_RANK	4.697128	-
DOCK_PRE_RANK	2.198243	-
DOCK_PRE_RANK	4.243364	-
DOCK_PRE_RANK	1.701849	-
DOCK_PRE_RANK	2.585184	-
DOCK_PRIMARY_POSE_ID	347	-
DOCK_PRIMARY_POSE_ID	1013	-
DOCK_PRIMARY_POSE_ID	1689	-
DOCK_PRIMARY_POSE_ID	3661	-
DOCK_PRIMARY_POSE_ID	5673	-
DOCK_PRIMARY_POSE_ID	6324	-
DOCK_PRIMARY_POSE_ID	7047	-
DOCK_PRIMARY_POSE_ID	7694	-
DOCK_PRIMARY_POSE_ID	9884	-
DOCK_PRIMARY_POSE_ID	10536	-
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_t01	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t03	-
DOCK_REPORT_ID	selection_import_t06	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:SER44;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA40;A:ASN125;A:GLN124;A:GLY39;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:HIS105;A:HIS141;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:GLY73;B:HIS14;B:ILE15	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1cncnc1)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1nc[nH]cc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCAFFOLD	O=c1[nH]cncc1NS(=O)(=O)c1ccccc1	-
DOCK_SCORE	-29.341200	-
DOCK_SCORE	-28.832100	-
DOCK_SCORE	-30.285100	-
DOCK_SCORE	-23.276200	-
DOCK_SCORE	-30.560700	-
DOCK_SCORE	-27.464800	-
DOCK_SCORE	-25.171400	-
DOCK_SCORE	-28.734800	-
DOCK_SCORE	-26.229800	-
DOCK_SCORE	-23.980300	-
DOCK_SCORE_INTER	-28.685200	-
DOCK_SCORE_INTER	-28.316800	-
DOCK_SCORE_INTER	-29.958500	-
DOCK_SCORE_INTER	-22.678400	-
DOCK_SCORE_INTER	-26.592500	-
DOCK_SCORE_INTER	-25.972400	-
DOCK_SCORE_INTER	-24.812000	-
DOCK_SCORE_INTER	-27.157300	-
DOCK_SCORE_INTER	-24.741400	-
DOCK_SCORE_INTER	-23.505100	-
DOCK_SCORE_INTER_KCAL	-6.851345	-
DOCK_SCORE_INTER_KCAL	-6.763354	-
DOCK_SCORE_INTER_KCAL	-7.155468	-
DOCK_SCORE_INTER_KCAL	-5.416645	-
DOCK_SCORE_INTER_KCAL	-6.351512	-
DOCK_SCORE_INTER_KCAL	-6.203404	-
DOCK_SCORE_INTER_KCAL	-5.926247	-
DOCK_SCORE_INTER_KCAL	-6.486412	-
DOCK_SCORE_INTER_KCAL	-5.909384	-
DOCK_SCORE_INTER_KCAL	-5.614099	-
DOCK_SCORE_INTER_NORM	-1.365960	-
DOCK_SCORE_INTER_NORM	-1.348420	-
DOCK_SCORE_INTER_NORM	-1.426600	-
DOCK_SCORE_INTER_NORM	-1.079920	-
DOCK_SCORE_INTER_NORM	-1.266310	-
DOCK_SCORE_INTER_NORM	-1.236780	-
DOCK_SCORE_INTER_NORM	-1.181530	-
DOCK_SCORE_INTER_NORM	-1.293200	-
DOCK_SCORE_INTER_NORM	-1.178160	-
DOCK_SCORE_INTER_NORM	-1.119290	-
DOCK_SCORE_INTRA	-0.655976	-
DOCK_SCORE_INTRA	-0.515275	-
DOCK_SCORE_INTRA	-0.326573	-
DOCK_SCORE_INTRA	-0.597796	-
DOCK_SCORE_INTRA	-3.970870	-
DOCK_SCORE_INTRA	-1.492400	-
DOCK_SCORE_INTRA	-0.359394	-
DOCK_SCORE_INTRA	-1.577480	-
DOCK_SCORE_INTRA	-1.488430	-
DOCK_SCORE_INTRA	-0.475207	-
DOCK_SCORE_INTRA_KCAL	-0.156677	-
DOCK_SCORE_INTRA_KCAL	-0.123071	-
DOCK_SCORE_INTRA_KCAL	-0.078001	-
DOCK_SCORE_INTRA_KCAL	-0.142781	-
DOCK_SCORE_INTRA_KCAL	-0.948426	-
DOCK_SCORE_INTRA_KCAL	-0.356454	-
DOCK_SCORE_INTRA_KCAL	-0.085840	-
DOCK_SCORE_INTRA_KCAL	-0.376775	-
DOCK_SCORE_INTRA_KCAL	-0.355506	-
DOCK_SCORE_INTRA_KCAL	-0.113501	-
DOCK_SCORE_INTRA_NORM	-0.031237	-
DOCK_SCORE_INTRA_NORM	-0.024537	-
DOCK_SCORE_INTRA_NORM	-0.015551	-
DOCK_SCORE_INTRA_NORM	-0.028466	-
DOCK_SCORE_INTRA_NORM	-0.189089	-
DOCK_SCORE_INTRA_NORM	-0.071067	-
DOCK_SCORE_INTRA_NORM	-0.017114	-
DOCK_SCORE_INTRA_NORM	-0.075118	-
DOCK_SCORE_INTRA_NORM	-0.070877	-
DOCK_SCORE_INTRA_NORM	-0.022629	-
DOCK_SCORE_KCAL	-7.008028	-
DOCK_SCORE_KCAL	-6.886432	-
DOCK_SCORE_KCAL	-7.233475	-
DOCK_SCORE_KCAL	-5.559427	-
DOCK_SCORE_KCAL	-7.299301	-
DOCK_SCORE_KCAL	-6.559858	-
DOCK_SCORE_KCAL	-6.012088	-
DOCK_SCORE_KCAL	-6.863192	-
DOCK_SCORE_KCAL	-6.264883	-
DOCK_SCORE_KCAL	-5.727599	-
DOCK_SCORE_NORM	-1.397200	-
DOCK_SCORE_NORM	-1.372960	-
DOCK_SCORE_NORM	-1.442150	-
DOCK_SCORE_NORM	-1.108390	-
DOCK_SCORE_NORM	-1.455270	-
DOCK_SCORE_NORM	-1.307850	-
DOCK_SCORE_NORM	-1.198640	-
DOCK_SCORE_NORM	-1.368320	-
DOCK_SCORE_NORM	-1.249040	-
DOCK_SCORE_NORM	-1.141920	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.002750	-
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	0.000131	-
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	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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T06_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_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	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_FORMULA	C11H13N5O3S2	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_HEAVY_ATOMS	21.000000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.869300	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_LOGP	0.457000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_MW	327.391000	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
DOCK_SOURCE_NAME	NMT-TY0406	-
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_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	144.220000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_SOURCE_TPSA	143.960000	-
DOCK_STRAIN_DELTA	26.127485	-
DOCK_STRAIN_DELTA	24.227504	-
DOCK_STRAIN_DELTA	28.156325	-
DOCK_STRAIN_DELTA	29.272011	-
DOCK_STRAIN_DELTA	35.849349	-
DOCK_STRAIN_DELTA	25.181806	-
DOCK_STRAIN_DELTA	29.784363	-
DOCK_STRAIN_DELTA	30.517689	-
DOCK_STRAIN_DELTA	29.852292	-
DOCK_STRAIN_DELTA	20.456591	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T01	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T06	-
DOCK_TARGET	T09	-
DOCK_TARGET	T10	-
DOCK_TARGET	T11	-
DOCK_TARGET	T12	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
EXACT_MASS	327.045981276	Da
FORMULA	C11H13N5O3S2	-
HBA	7	-
HBD	4	-
LOGP	0.45699999999999974	-
MOL_WEIGHT	327.3910000000001	g/mol
QED_SCORE	0.36246029177358774	-
ROTATABLE_BONDS	4	-
TPSA	143.96	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
T12	T12	selection_import_t12	1	4.285080726682143	-28.7348	-	-	-	Best pose

T12 — T12 1 poses · report selection_import_t12

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
242	4.285080726682143	-1.2932	-28.7348	10	11	-	-	-	-	-	-	no	geometry warning; 8 clashes; 3 protein clashes; high strain Δ 30.5	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

NMT-TY0406

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