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.

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

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.782237	-
DOCK_BASE_INTER_RANK	-0.952373	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T19	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	17	-
DOCK_FINAL_RANK	2.975111	-
DOCK_FINAL_RANK	3.073944	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	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::C:ARG287	1	-
DOCK_IFP::C:ASP327	1	-
DOCK_IFP::C:CYS52	1	-
DOCK_IFP::C:CYS57	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:SER14	1	-
DOCK_IFP::C:SER162	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_MAX_CLASH_OVERLAP	0.645637	-
DOCK_MAX_CLASH_OVERLAP	0.606507	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	28	-
DOCK_PRE_RANK	2.271139	-
DOCK_PRE_RANK	1.946645	-
DOCK_PRIMARY_POSE_ID	17012	-
DOCK_PRIMARY_POSE_ID	46063	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T19	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER162;C:THR335;C:THR51;C:VAL55	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	N=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-22.615300	-
DOCK_SCORE	-22.697500	-
DOCK_SCORE_INTER	-20.338200	-
DOCK_SCORE_INTER	-24.761700	-
DOCK_SCORE_INTER_KCAL	-4.857698	-
DOCK_SCORE_INTER_KCAL	-5.914233	-
DOCK_SCORE_INTER_NORM	-0.782237	-
DOCK_SCORE_INTER_NORM	-0.952373	-
DOCK_SCORE_INTRA	-2.277130	-
DOCK_SCORE_INTRA	1.987160	-
DOCK_SCORE_INTRA_KCAL	-0.543883	-
DOCK_SCORE_INTRA_KCAL	0.474625	-
DOCK_SCORE_INTRA_NORM	-0.087582	-
DOCK_SCORE_INTRA_NORM	0.076429	-
DOCK_SCORE_KCAL	-5.401574	-
DOCK_SCORE_KCAL	-5.421207	-
DOCK_SCORE_NORM	-0.869819	-
DOCK_SCORE_NORM	-0.872981	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.077047	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.002963	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T19_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_FORMULA	C17H17N3O4S2	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	2.824200	-
DOCK_SOURCE_LOGP	2.824200	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_MW	391.474000	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_SOURCE_TPSA	99.570000	-
DOCK_STRAIN_DELTA	23.732859	-
DOCK_STRAIN_DELTA	30.788311	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T09	-
DOCK_TARGET	T19	-
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

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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
T09	T09	dockmulti_91311c650f2e_T09	28 native pose available	2.9751106550788258	-22.6153	15	0.71	-	Best pose
T19	T19	dockmulti_91311c650f2e_T19	28 native pose available	3.0739435116873364	-22.6975	7	0.26	-	Best pose

T09 — T09 28 poses · report dockmulti_91311c650f2e_T09

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
1815	2.9751106550788258	-0.782237	-22.6153	4	19	15	0.71	0.00	0.00	0.00	-	no	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 23.7	Open pose
1816	3.4279061052226267	-0.701624	-19.7965	3	17	11	0.52	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 6 protein contact clashes; high strain Δ 26.9	Open pose
1805	3.926517813860784	-0.751779	-23.1275	1	12	8	0.38	0.14	0.17	0.17	-	no	geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 32.9	Open pose
1821	4.033500087795794	-0.631803	-9.68522	2	11	8	0.38	0.14	0.17	0.17	-	no	geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 34.2	Open pose
1806	7.447386033890565	-1.0518	-26.2454	7	21	15	0.71	0.00	0.17	0.17	-	no	geometry warning; 5 clashes; 16 protein contact clashes; high strain Δ 52.8	Open pose
1813	7.7906577559380406	-0.65333	-12.7833	5	10	6	0.29	0.29	0.17	0.17	-	no	geometry warning; 5 clashes; 18 protein contact clashes; high strain Δ 39.8	Open pose
1819	4.97900397981191	-0.917155	-16.4259	5	17	14	0.67	0.29	0.33	0.33	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.0	Open pose
1829	5.348891484061414	-0.682509	-19.6366	2	12	8	0.38	0.14	0.17	0.17	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.0	Open pose
1811	5.9581041141687265	-0.909468	-19.3554	3	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 28.7	Open pose
1814	6.134143102242282	-0.968386	-28.6487	7	18	18	0.86	0.57	0.50	0.50	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.4	Open pose
1802	6.27067472160272	-1.00418	-21.6343	4	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 44.2	Open pose
1803	6.526957571493126	-0.950075	-19.9763	6	17	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 38.6	Open pose
1825	6.9330231329110275	-0.712309	-18.5989	2	12	8	0.38	0.14	0.17	0.17	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.5	Open pose
1826	6.952023904315362	-0.843757	-18.6319	4	17	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 35.5	Open pose
1807	7.036675301733439	-0.899789	-14.6392	6	18	15	0.71	0.00	0.17	0.17	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 42.7	Open pose
1823	7.713825111422576	-0.94046	-21.6732	4	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 34.7	Open pose
1824	8.07095993241349	-0.586318	-17.3954	4	13	12	0.57	0.29	0.17	0.17	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 50.5	Open pose
1827	8.251115429765497	-0.839938	-21.7486	12	19	16	0.76	0.29	0.33	0.33	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 40.1	Open pose
1810	8.408799461709002	-1.01102	-25.6806	9	17	13	0.62	0.00	0.17	0.17	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 36.2	Open pose
1808	8.710047432464874	-0.669975	-14.34	5	10	5	0.24	0.29	0.17	0.17	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 55.7	Open pose
1818	8.972436776576117	-0.959525	-29.8366	5	17	13	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 29.1	Open pose
1804	56.96971019077016	-0.704766	-20.7559	4	12	8	0.38	0.29	0.17	0.17	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
1822	57.15903336464695	-1.08513	-22.4422	11	19	13	0.62	0.00	0.17	0.17	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
1812	58.15363335124636	-0.6454	-16.2165	3	13	9	0.43	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
1817	58.31021337919897	-0.639202	-19.1563	3	12	8	0.38	0.29	0.17	0.17	-	yes	excluded; geometry warning; 6 clashes; 4 protein clashes	Open pose
1809	58.480419625389914	-0.734665	-23.2025	10	11	5	0.24	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes	Open pose
1828	59.807720525952675	-0.734848	-22.0668	6	8	7	0.33	0.43	0.33	0.33	-	yes	excluded; geometry warning; 7 clashes; 5 protein clashes	Open pose
1820	64.86434802005547	-0.651243	-16.59	3	11	8	0.38	0.29	0.17	0.17	-	yes	excluded; hard geometry fail; 1 severe clash; 6 protein clashes	Open pose

T19 — T19 28 poses · report dockmulti_91311c650f2e_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
1330	3.0739435116873364	-0.952373	-22.6975	3	19	7	0.26	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 30.8	Open pose
1319	5.436063811876894	-0.886621	-20.2849	12	21	7	0.26	0.17	0.40	0.50	-	no	geometry warning; 4 clashes; 12 protein contact clashes; high strain Δ 38.6	Open pose
1328	5.576364681741502	-0.765094	-17.911	9	11	9	0.33	0.00	0.40	0.50	-	no	geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 40.1	Open pose
1327	6.405363840384542	-1.05416	-19.5865	12	21	6	0.22	0.08	0.20	0.25	-	no	geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 40.3	Open pose
1314	4.909272772738835	-1.0242	-21.8461	5	18	9	0.33	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.6	Open pose
1333	5.761494696977303	-1.15286	-29.0231	7	21	8	0.30	0.17	0.40	0.50	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 46.3	Open pose
1335	6.619137537874197	-1.28736	-34.2887	9	20	6	0.22	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 54.2	Open pose
1323	6.936649888136953	-1.14754	-26.7681	10	18	7	0.26	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.5	Open pose
1339	7.185386782741369	-1.04296	-30.8203	7	20	6	0.22	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.3	Open pose
1320	7.788813925695481	-0.877649	-26.362	9	13	8	0.30	0.00	0.20	0.25	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 27.3	Open pose
1322	7.930647208066385	-1.04951	-24.0143	7	18	8	0.30	0.17	0.40	0.25	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 31.3	Open pose
1316	7.962106871195873	-0.926966	-28.6434	7	11	7	0.26	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 39.7	Open pose
1326	8.240915006040268	-0.999162	-27.1101	6	13	10	0.37	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 31.3	Open pose
1331	8.477821654573257	-1.01487	-20.6064	12	20	7	0.26	0.08	0.20	0.25	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.4	Open pose
1329	8.544097590337744	-1.0958	-26.8186	10	19	7	0.26	0.08	0.20	0.25	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.0	Open pose
1338	8.726299094709725	-1.02769	-21.4318	7	18	8	0.30	0.17	0.40	0.25	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 46.2	Open pose
1318	8.960478125242023	-1.08375	-28.0465	7	13	10	0.37	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 49.5	Open pose
1321	9.512639752801942	-1.17301	-29.3013	5	20	8	0.30	0.08	0.20	0.25	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 47.9	Open pose
1313	9.75164974422569	-1.30788	-31.1094	6	19	8	0.30	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 47.5	Open pose
1340	9.879882227398946	-0.723176	-22.0065	8	12	7	0.26	0.08	0.20	0.25	-	yes	excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 49.6	Open pose
1336	10.572866674159291	-1.00152	-28.1626	11	12	9	0.33	0.08	0.40	0.50	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 37.9	Open pose
1317	57.19995010042772	-1.20288	-24.1396	4	19	8	0.30	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1324	57.37233010994224	-0.752026	-19.947	9	10	8	0.30	0.00	0.20	0.25	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
1337	57.89052381196066	-1.08521	-28.9154	7	20	9	0.33	0.17	0.40	0.25	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
1332	59.449987286587366	-0.685864	-17.6847	8	9	7	0.26	0.08	0.20	0.25	-	yes	excluded; geometry warning; 5 clashes; 4 protein clashes	Open pose
1334	59.68410043526397	-1.0449	-29.0291	7	18	8	0.30	0.17	0.40	0.25	-	yes	excluded; geometry warning; 6 clashes; 4 protein clashes	Open pose
1315	59.788985740884115	-0.947165	-16.1316	8	20	7	0.26	0.08	0.20	0.25	-	yes	excluded; hard geometry fail; 2 severe clashes; 2 protein clashes	Open pose
1325	60.60753073678592	-1.20585	-29.3592	6	19	8	0.30	0.08	0.20	0.25	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes	Open pose

Heterocycles & Functional Groups

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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

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3D Conformer

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Z56935963

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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