Compound detail

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

Formula: C17H18N3O4S2+ | MW: 392.48200000000026

LogP: 0.9047999999999996 | TPSA: 101.18

HBA/HBD: 7/4 | RotB: 6

InChIKey: RFMNRVRJCACEGK-PZFQXLDKSA-O

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 ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Thiophene Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.282660	-
DOCK_BASE_INTER_RANK	-0.874330	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CLASH_COUNT	4.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	8	-
DOCK_FINAL_RANK	4.908628	-
DOCK_FINAL_RANK	3.113332	-
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:ALA15	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP13	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.673304	-
DOCK_MAX_CLASH_OVERLAP	0.605890	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	28	-
DOCK_PRE_RANK	3.143748	-
DOCK_PRE_RANK	1.605751	-
DOCK_PRIMARY_POSE_ID	11878	-
DOCK_PRIMARY_POSE_ID	19648	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T10	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
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_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1	-
DOCK_SCORE	-29.594400	-
DOCK_SCORE	-22.536500	-
DOCK_SCORE_INTER	-33.349300	-
DOCK_SCORE_INTER	-22.732600	-
DOCK_SCORE_INTER_KCAL	-7.965347	-
DOCK_SCORE_INTER_KCAL	-5.429591	-
DOCK_SCORE_INTER_NORM	-1.282660	-
DOCK_SCORE_INTER_NORM	-0.874330	-
DOCK_SCORE_INTRA	3.754900	-
DOCK_SCORE_INTRA	0.196131	-
DOCK_SCORE_INTRA_KCAL	0.896843	-
DOCK_SCORE_INTRA_KCAL	0.046845	-
DOCK_SCORE_INTRA_NORM	0.144419	-
DOCK_SCORE_INTRA_NORM	0.007543	-
DOCK_SCORE_KCAL	-7.068504	-
DOCK_SCORE_KCAL	-5.382753	-
DOCK_SCORE_NORM	-1.138250	-
DOCK_SCORE_NORM	-0.866787	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	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_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_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T10_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_FORMULA	C17H18N3O4S2+	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_LOGP	0.904800	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_MW	392.482000	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_NAME	Z56935963	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_SOURCE_TPSA	101.180000	-
DOCK_STRAIN_DELTA	41.414662	-
DOCK_STRAIN_DELTA	37.126358	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T10	-
EXACT_MASS	392.0733244760899	Da
FORMULA	C17H18N3O4S2+	-
HBA	7	-
HBD	4	-
LOGP	0.9047999999999996	-
MOL_WEIGHT	392.48200000000026	g/mol
QED_SCORE	0.2844764062066215	-
ROTATABLE_BONDS	6	-
TPSA	101.18	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
T10	T10	dockmulti_91311c650f2e_T10	28 native pose available	3.1133321991395055	-22.5365	12	0.71	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	28 native pose available	4.908627513339317	-29.5944	15	0.79	-	Best pose

T10 — T10 28 poses · report dockmulti_91311c650f2e_T10

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
1842	3.1133321991395055	-0.87433	-22.5365	11	13	12	0.71	0.38	0.36	0.36	-	no	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 37.1	Open pose
1841	4.3490622664198515	-0.470213	-13.1094	11	7	6	0.35	0.38	0.27	0.36	-	no	geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 27.6	Open pose
1844	5.0999335004630515	-0.596796	-18.3255	11	8	7	0.41	0.31	0.27	0.36	-	no	geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 50.3	Open pose
1849	5.300776758589868	-0.54038	-15.6086	8	8	6	0.35	0.15	0.18	0.36	-	no	geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 39.9	Open pose
1845	5.883909322814641	-0.507212	-16.5237	9	7	6	0.35	0.23	0.27	0.36	-	no	geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 47.9	Open pose
1823	5.1035358440697784	-0.773741	-20.5905	11	8	7	0.41	0.23	0.27	0.36	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 45.2	Open pose
1826	5.126648438580764	-0.918548	-22.6557	12	14	13	0.76	0.38	0.36	0.36	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 48.9	Open pose
1827	5.941639692641504	-0.757272	-16.4924	8	13	12	0.71	0.31	0.18	0.27	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 46.6	Open pose
1837	6.3700717800428	-0.592518	-15.6972	10	8	7	0.41	0.38	0.27	0.36	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 25.4	Open pose
1838	6.4853101464288025	-0.895912	-26.9883	11	14	13	0.76	0.46	0.36	0.36	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.2	Open pose
1830	6.578306443856781	-0.943457	-24.174	12	15	14	0.82	0.46	0.45	0.55	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 42.1	Open pose
1846	6.83833503712086	-0.788871	-22.0966	9	16	15	0.88	0.38	0.36	0.45	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 34.0	Open pose
1825	7.354250639560291	-0.66482	-21.7701	12	9	8	0.47	0.38	0.27	0.36	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.4	Open pose
1829	7.357053210822859	-0.726553	-21.3484	9	9	7	0.41	0.31	0.27	0.36	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 42.2	Open pose
1833	7.387698361779618	-0.428123	-13.4339	7	8	7	0.41	0.38	0.27	0.27	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 29.1	Open pose
1835	7.504673721089589	-0.654332	-17.3787	9	13	12	0.71	0.23	0.18	0.27	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 22.1	Open pose
1847	7.57869342299191	-0.677278	-14.0309	13	8	7	0.41	0.31	0.27	0.36	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.2	Open pose
1832	7.901613241869535	-0.820647	-13.5796	10	14	13	0.76	0.62	0.64	0.64	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 37.4	Open pose
1834	8.883682836452696	-0.851486	-25.5961	10	15	14	0.82	0.46	0.45	0.45	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 32.8	Open pose
1824	9.016688398733075	-0.793776	-21.204	12	14	13	0.76	0.62	0.64	0.64	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 40.0	Open pose
1840	9.051065618289286	-0.730282	-18.324	13	14	13	0.76	0.62	0.64	0.64	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 34.3	Open pose
1843	55.086316148686095	-0.65112	-12.7529	6	13	12	0.71	0.23	0.18	0.27	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
1828	56.11678798918629	-0.669467	-10.7767	12	9	8	0.47	0.38	0.27	0.55	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
1831	56.48667498271498	-0.568472	-18.2965	10	14	11	0.65	0.38	0.45	0.45	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1836	59.68810708578806	-0.946597	-25.3515	10	15	14	0.82	0.46	0.55	0.55	-	yes	excluded; geometry warning; 5 clashes; 4 protein clashes	Open pose
1848	59.86731240161714	-0.538505	-15.278	13	14	13	0.76	0.54	0.55	0.64	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
1822	60.17223480225931	-0.960557	-18.1922	10	15	14	0.82	0.38	0.45	0.55	-	yes	excluded; geometry warning; 4 clashes; 4 protein clashes	Open pose
1839	64.17637494874273	-0.823076	-19.3358	11	20	17	1.00	0.31	0.36	0.55	-	yes	excluded; geometry warning; 7 clashes; 5 protein clashes	Open pose

T07 — T07 28 poses · report dockmulti_91311c650f2e_T07

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
1440	4.908627513339317	-1.28266	-29.5944	12	18	15	0.79	0.83	0.80	0.80	-	no	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 41.4	Open pose
1424	5.386715977883529	-1.15004	-21.6135	8	19	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 50.5	Open pose
1435	5.401482304974276	-1.16516	-25.2961	5	15	15	0.79	0.33	0.40	0.40	-	no	geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 46.0	Open pose
1432	5.433666787232679	-1.02471	-21.8436	11	17	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 41.8	Open pose
1425	5.4535910914822985	-1.21892	-25.3501	11	17	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 44.3	Open pose
1416	5.576299776040164	-1.26701	-28.7135	9	16	12	0.63	0.50	0.40	0.40	-	no	geometry warning; 5 clashes; 13 protein contact clashes; high strain Δ 38.8	Open pose
1433	5.759974328077087	-1.07854	-24.6109	10	17	13	0.68	0.50	0.40	0.40	-	no	geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 30.1	Open pose
1428	6.209186179378377	-1.17626	-27.2084	9	18	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 5 clashes; 14 protein contact clashes; high strain Δ 43.0	Open pose
1436	5.119286506811955	-1.34529	-30.3633	11	18	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 39.3	Open pose
1441	5.192300988836735	-1.11339	-28.2854	7	16	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.8	Open pose
1437	5.678936619115596	-1.11262	-28.8242	9	15	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.7	Open pose
1438	6.019794952602811	-0.980844	-26.2515	0	17	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 41.3	Open pose
1419	6.154678538083644	-1.09421	-30.9786	5	13	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 43.5	Open pose
1429	6.685470217730337	-1.10933	-24.016	10	18	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.3	Open pose
1442	6.786206373340011	-0.900521	-20.8384	3	18	16	0.84	0.17	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 49.9	Open pose
1421	7.146378835262468	-1.27843	-31.3904	7	16	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 48.7	Open pose
1423	8.079073671006576	-0.908927	-27.0417	1	17	13	0.68	0.00	0.00	0.20	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 28.1	Open pose
1417	8.973487742216555	-1.10363	-24.3159	9	16	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 36.4	Open pose
1430	9.20595737004045	-1.09881	-24.7765	8	17	17	0.89	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.2	Open pose
1422	9.520085128769104	-0.987988	-14.5666	8	15	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 48.2	Open pose
1426	9.718393045779345	-0.944885	-24.0518	8	18	16	0.84	0.50	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 28.0	Open pose
1443	57.3690345187781	-1.03474	-27.0637	10	16	13	0.68	0.33	0.60	0.60	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes	Open pose
1420	57.56334374756213	-1.4697	-25.327	13	18	14	0.74	0.83	0.80	0.80	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose
1434	59.04500853296573	-0.815942	-13.7367	5	14	12	0.63	0.33	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
1418	59.67422971378323	-1.17873	-32.0992	10	18	16	0.84	0.50	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 4 protein clashes	Open pose
1431	62.18673615564879	-0.781756	-22.6074	2	16	14	0.74	0.00	0.00	0.20	-	yes	excluded; geometry warning; 7 clashes; 5 protein clashes	Open pose
1427	62.350440283932656	-0.945761	-24.9819	3	19	15	0.79	0.00	0.00	0.20	-	yes	excluded; hard geometry fail; 1 severe clash; 5 protein clashes	Open pose
1439	62.71052188688268	-0.487396	-5.12753	5	15	14	0.74	0.33	0.40	0.40	-	yes	excluded; hard geometry fail; 1 severe clash; 3 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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