Compound detail

SMILES: COCC/N=c1/scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H17N3O4S2 | MW: 391.4740000000003

LogP: 2.824200000000002 | TPSA: 99.57000000000001

HBA/HBD: 8/3 | RotB: 6

InChIKey: RFMNRVRJCACEGK-VEDFRKEMSA-N

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Thiophene Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.180860	-
DOCK_BASE_INTER_RANK	-1.059320	-
DOCK_BASE_INTER_RANK	-1.123600	-
DOCK_BASE_INTER_RANK	-1.004760	-
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	5.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T01	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T05	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	3	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	3.612222	-
DOCK_FINAL_RANK	0.302143	-
DOCK_FINAL_RANK	2.714678	-
DOCK_FINAL_RANK	2.084909	-
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:ALA10	1	-
DOCK_IFP::A:ALA32	1	-
DOCK_IFP::A:ARG17	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG48	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP181	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY225	1	-
DOCK_IFP::A:HIS241	1	-
DOCK_IFP::A:ILE139	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU188	1	-
DOCK_IFP::A:LEU226	1	-
DOCK_IFP::A:LEU229	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:MET183	1	-
DOCK_IFP::A:MET233	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP302	1	-
DOCK_IFP::A:PHE113	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO88	1	-
DOCK_IFP::A:SER111	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP47	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:TYR194	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL230	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL49	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	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_MAX_CLASH_OVERLAP	0.612404	-
DOCK_MAX_CLASH_OVERLAP	0.612337	-
DOCK_MAX_CLASH_OVERLAP	0.678128	-
DOCK_MAX_CLASH_OVERLAP	0.612320	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.555778	-
DOCK_PRE_RANK	0.235728	-
DOCK_PRE_RANK	2.654165	-
DOCK_PRE_RANK	2.026596	-
DOCK_PRIMARY_POSE_ID	502	-
DOCK_PRIMARY_POSE_ID	1830	-
DOCK_PRIMARY_POSE_ID	3119	-
DOCK_PRIMARY_POSE_ID	9261	-
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_t03	-
DOCK_REPORT_ID	selection_import_t05	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE139;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL230;D:ARG287	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-27.241600	-
DOCK_SCORE	-24.789100	-
DOCK_SCORE	-27.645200	-
DOCK_SCORE	-26.447400	-
DOCK_SCORE_INTER	-30.702500	-
DOCK_SCORE_INTER	-27.542300	-
DOCK_SCORE_INTER	-29.213600	-
DOCK_SCORE_INTER	-26.123700	-
DOCK_SCORE_INTER_KCAL	-7.333169	-
DOCK_SCORE_INTER_KCAL	-6.578368	-
DOCK_SCORE_INTER_KCAL	-6.977552	-
DOCK_SCORE_INTER_KCAL	-6.239541	-
DOCK_SCORE_INTER_NORM	-1.180860	-
DOCK_SCORE_INTER_NORM	-1.059320	-
DOCK_SCORE_INTER_NORM	-1.123600	-
DOCK_SCORE_INTER_NORM	-1.004760	-
DOCK_SCORE_INTRA	3.460810	-
DOCK_SCORE_INTRA	2.753230	-
DOCK_SCORE_INTRA	1.568410	-
DOCK_SCORE_INTRA	-0.323683	-
DOCK_SCORE_INTRA_KCAL	0.826601	-
DOCK_SCORE_INTRA_KCAL	0.657598	-
DOCK_SCORE_INTRA_KCAL	0.374608	-
DOCK_SCORE_INTRA_KCAL	-0.077310	-
DOCK_SCORE_INTRA_NORM	0.133108	-
DOCK_SCORE_INTRA_NORM	0.105893	-
DOCK_SCORE_INTRA_NORM	0.060323	-
DOCK_SCORE_INTRA_NORM	-0.012449	-
DOCK_SCORE_KCAL	-6.506547	-
DOCK_SCORE_KCAL	-5.920777	-
DOCK_SCORE_KCAL	-6.602945	-
DOCK_SCORE_KCAL	-6.316856	-
DOCK_SCORE_NORM	-1.047760	-
DOCK_SCORE_NORM	-0.953428	-
DOCK_SCORE_NORM	-1.063280	-
DOCK_SCORE_NORM	-1.017210	-
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_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	T01_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T03_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T05_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
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_LOGP	2.824200	-
DOCK_SOURCE_LOGP	2.824200	-
DOCK_SOURCE_LOGP	2.824200	-
DOCK_SOURCE_LOGP	2.824200	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_STRAIN_DELTA	37.841952	-
DOCK_STRAIN_DELTA	42.293684	-
DOCK_STRAIN_DELTA	39.696059	-
DOCK_STRAIN_DELTA	38.700393	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T01	-
DOCK_TARGET	T03	-
DOCK_TARGET	T05	-
DOCK_TARGET	T14	-
EXACT_MASS	391.06604802399994	Da
FORMULA	C17H17N3O4S2	-
HBA	8	-
HBD	3	-
LOGP	2.824200000000002	-
MOL_WEIGHT	391.4740000000003	g/mol
QED_SCORE	0.3417280011311459	-
ROTATABLE_BONDS	6	-
TPSA	99.57000000000001	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
T03	T03	selection_import_t03	1 native pose available	0.30214273322579743	-24.7891	14	0.70	-	Best pose
T14	T14	selection_import_t14	1 native pose available	2.084908652123368	-26.4474	8	0.53	-	Best pose
T05	T05	selection_import_t05	1 native pose available	2.7146782157138922	-27.6452	13	0.76	-	Best pose
T01	T01	selection_import_t01	1 native pose available	3.612222447322716	-27.2416	15	0.71	-	Best pose

T03 — T03 1 poses · report selection_import_t03

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
475	0.30214273322579743	-1.05932	-24.7891	6	17	14	0.70	0.14	0.20	0.40	-	no	geometry warning; 5 clashes; 4 protein contact clashes; 1 cofactor-context clash; high strain Δ 42.3	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
453	2.084908652123368	-1.00476	-26.4474	10	11	8	0.53	0.17	0.20	0.40	-	no	geometry warning; 4 clashes; 1 protein clash; high strain Δ 38.7	Open 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
409	2.7146782157138922	-1.1236	-27.6452	14	15	13	0.76	0.43	0.33	0.40	-	no	geometry warning; 4 clashes; 2 protein clashes; 8 cofactor-context clashes; high strain Δ 39.7	Open pose

T01 — T01 1 poses · report selection_import_t01

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
502	3.612222447322716	-1.18086	-27.2416	6	20	15	0.71	0.00	0.20	0.20	-	no	geometry warning; 6 clashes; 3 protein clashes; high strain Δ 37.8	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

Z56935963

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