Compound detail

SMILES: C/[NH+]=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C15H14N3O3S2+ | MW: 348.42900000000014

LogP: 0.8881999999999997 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 3

InChIKey: LBXQSZJEANWEQV-RIAJZNQQSA-O

Recognized patterns

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

Highlighted: 1 pattern Thiophene Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiophene Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.287040	-
DOCK_BASE_INTER_RANK	-1.211360	-
DOCK_BASE_INTER_RANK	-1.021840	-
DOCK_BASE_INTER_RANK	-1.487220	-
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	6.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	2.197926	-
DOCK_FINAL_RANK	3.541303	-
DOCK_FINAL_RANK	0.729750	-
DOCK_FINAL_RANK	2.407816	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA67	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:HIS333	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE226	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:VAL336	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_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	0.630608	-
DOCK_MAX_CLASH_OVERLAP	0.627962	-
DOCK_MAX_CLASH_OVERLAP	0.608044	-
DOCK_MAX_CLASH_OVERLAP	0.605921	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	2.125858	-
DOCK_PRE_RANK	3.499008	-
DOCK_PRE_RANK	0.679701	-
DOCK_PRE_RANK	2.343513	-
DOCK_PRIMARY_POSE_ID	8564	-
DOCK_PRIMARY_POSE_ID	9259	-
DOCK_PRIMARY_POSE_ID	11333	-
DOCK_PRIMARY_POSE_ID	12617	-
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_t13	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t19	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:ILE226;A:LEU227;A:MET333;A:PHE198;A:PHE230;A:SER200;A:TYR221	-
DOCK_RESIDUE_CONTACTS	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_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-29.464200	-
DOCK_SCORE	-28.708700	-
DOCK_SCORE	-22.414100	-
DOCK_SCORE	-30.917400	-
DOCK_SCORE_INTER	-29.601900	-
DOCK_SCORE_INTER	-27.861300	-
DOCK_SCORE_INTER	-23.502400	-
DOCK_SCORE_INTER	-34.206200	-
DOCK_SCORE_INTER_KCAL	-7.070295	-
DOCK_SCORE_INTER_KCAL	-6.654560	-
DOCK_SCORE_INTER_KCAL	-5.613454	-
DOCK_SCORE_INTER_KCAL	-8.170014	-
DOCK_SCORE_INTER_NORM	-1.287040	-
DOCK_SCORE_INTER_NORM	-1.211360	-
DOCK_SCORE_INTER_NORM	-1.021840	-
DOCK_SCORE_INTER_NORM	-1.487220	-
DOCK_SCORE_INTRA	0.137709	-
DOCK_SCORE_INTRA	-0.847387	-
DOCK_SCORE_INTRA	1.087900	-
DOCK_SCORE_INTRA	3.288780	-
DOCK_SCORE_INTRA_KCAL	0.032891	-
DOCK_SCORE_INTRA_KCAL	-0.202395	-
DOCK_SCORE_INTRA_KCAL	0.259841	-
DOCK_SCORE_INTRA_KCAL	0.785512	-
DOCK_SCORE_INTRA_NORM	0.005987	-
DOCK_SCORE_INTRA_NORM	-0.036843	-
DOCK_SCORE_INTRA_NORM	0.047300	-
DOCK_SCORE_INTRA_NORM	0.142991	-
DOCK_SCORE_KCAL	-7.037406	-
DOCK_SCORE_KCAL	-6.856958	-
DOCK_SCORE_KCAL	-5.353518	-
DOCK_SCORE_KCAL	-7.384497	-
DOCK_SCORE_NORM	-1.281050	-
DOCK_SCORE_NORM	-1.248200	-
DOCK_SCORE_NORM	-0.974525	-
DOCK_SCORE_NORM	-1.344230	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000409	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000018	-
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_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_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	T13_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_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_FORMULA	C15H14N3O3S2+	-
DOCK_SOURCE_FORMULA	C15H14N3O3S2+	-
DOCK_SOURCE_FORMULA	C15H14N3O3S2+	-
DOCK_SOURCE_FORMULA	C15H14N3O3S2+	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_HEAVY_ATOMS	23.000000	-
DOCK_SOURCE_LOGP	0.888200	-
DOCK_SOURCE_LOGP	0.888200	-
DOCK_SOURCE_LOGP	0.888200	-
DOCK_SOURCE_LOGP	0.888200	-
DOCK_SOURCE_MW	348.429000	-
DOCK_SOURCE_MW	348.429000	-
DOCK_SOURCE_MW	348.429000	-
DOCK_SOURCE_MW	348.429000	-
DOCK_SOURCE_NAME	Z56911531	-
DOCK_SOURCE_NAME	Z56911531	-
DOCK_SOURCE_NAME	Z56911531	-
DOCK_SOURCE_NAME	Z56911531	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_STRAIN_DELTA	44.699262	-
DOCK_STRAIN_DELTA	30.829017	-
DOCK_STRAIN_DELTA	34.797775	-
DOCK_STRAIN_DELTA	41.375200	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T13	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T19	-
EXACT_MASS	348.04710972808994	Da
FORMULA	C15H14N3O3S2+	-
HBA	6	-
HBD	4	-
LOGP	0.8881999999999997	-
MOL_WEIGHT	348.42900000000014	g/mol
QED_SCORE	0.41836598353056265	-
ROTATABLE_BONDS	3	-
TPSA	91.95	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
T17	T17	selection_import_t17	1 native pose available	0.729750066110726	-22.4141	4	0.33	-	Best pose
T13	T13	selection_import_t13	1 native pose available	2.1979263682697665	-29.4642	13	0.68	-	Best pose
T19	T19	selection_import_t19	1 native pose available	2.4078156215542394	-30.9174	8	0.30	-	Best pose
T14	T14	selection_import_t14	1 native pose available	3.541302908358837	-28.7087	8	0.53	-	Best pose

T17 — T17 1 poses · report selection_import_t17

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
490	0.729750066110726	-1.02184	-22.4141	8	14	4	0.33	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 34.8	Open pose

T13 — T13 1 poses · report selection_import_t13

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
434	2.1979263682697665	-1.28704	-29.4642	8	15	13	0.68	0.44	0.43	0.57	-	no	geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.7	Open pose

T19 — T19 1 poses · report selection_import_t19

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
416	2.4078156215542394	-1.48722	-30.9174	5	19	8	0.30	0.08	0.20	0.25	-	no	geometry warning; 5 clashes; 2 protein clashes; high strain Δ 41.4	Open pose

T14 — T14 1 poses · report selection_import_t14

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
451	3.541302908358837	-1.21136	-28.7087	9	10	8	0.53	0.33	0.40	0.60	-	no	geometry warning; 4 clashes; 3 protein clashes; high strain Δ 30.8	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

Z56911531

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