Compound detail

SMILES: COCC/[NH+]=c1\scc(-c2ccco2)n1/N=C\c1ccc(O)c(O)c1O

Formula: C17H18N3O5S+ | MW: 376.4140000000002

LogP: 0.4362999999999995 | TPSA: 114.32000000000002

HBA/HBD: 7/4 | RotB: 6

InChIKey: TVUAJMUUHUHLEM-WYGGCRADSA-O

Recognized patterns

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

Highlighted: 1 pattern Catechol Clear highlight

Bio motif

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

Functional group

Phenol ×3 Imine Ether

Ring system

Benzene Furan Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.663663	-
DOCK_BASE_INTER_RANK	-0.585475	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_EXPERIMENT	T13	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	11	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	3.908462	-
DOCK_FINAL_RANK	5.096683	-
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:ALA67	1	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ARG277	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:ASP332	1	-
DOCK_IFP::A:GLU274	1	-
DOCK_IFP::A:GLY199	1	-
DOCK_IFP::A:GLY236	1	-
DOCK_IFP::A:GLY237	1	-
DOCK_IFP::A:GLY276	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:HIS138	1	-
DOCK_IFP::A:HIS197	1	-
DOCK_IFP::A:LYS69	1	-
DOCK_IFP::A:PRO275	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TYR331	1	-
DOCK_IFP::A:TYR389	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:ASP10	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.599933	-
DOCK_MAX_CLASH_OVERLAP	0.599984	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	12	-
DOCK_PRE_RANK	2.073237	-
DOCK_PRE_RANK	2.479438	-
DOCK_PRIMARY_POSE_ID	27601	-
DOCK_PRIMARY_POSE_ID	52452	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T13	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ALA67;A:ARG277;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:HIS11;B:PRO12;B:TYR46	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1	-
DOCK_SCORE	-14.199900	-
DOCK_SCORE	-14.796900	-
DOCK_SCORE_INTER	-17.255200	-
DOCK_SCORE_INTER	-15.222400	-
DOCK_SCORE_INTER_KCAL	-4.121335	-
DOCK_SCORE_INTER_KCAL	-3.635809	-
DOCK_SCORE_INTER_NORM	-0.663663	-
DOCK_SCORE_INTER_NORM	-0.585475	-
DOCK_SCORE_INTRA	3.055300	-
DOCK_SCORE_INTRA	0.422163	-
DOCK_SCORE_INTRA_KCAL	0.729746	-
DOCK_SCORE_INTRA_KCAL	0.100832	-
DOCK_SCORE_INTRA_NORM	0.117511	-
DOCK_SCORE_INTRA_NORM	0.016237	-
DOCK_SCORE_KCAL	-3.391589	-
DOCK_SCORE_KCAL	-3.534180	-
DOCK_SCORE_NORM	-0.546151	-
DOCK_SCORE_NORM	-0.569112	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.003288	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000126	-
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_T13_top1000.sdf	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H18N3O5S+	-
DOCK_SOURCE_FORMULA	C17H18N3O5S+	-
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	0.436300	-
DOCK_SOURCE_LOGP	0.436300	-
DOCK_SOURCE_MW	376.414000	-
DOCK_SOURCE_MW	376.414000	-
DOCK_SOURCE_NAME	Z56905026	-
DOCK_SOURCE_NAME	Z56905026	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	114.320000	-
DOCK_SOURCE_TPSA	114.320000	-
DOCK_STRAIN_DELTA	42.587089	-
DOCK_STRAIN_DELTA	55.620754	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T13	-
DOCK_TARGET	T21	-
EXACT_MASS	376.0961680960899	Da
FORMULA	C17H18N3O5S+	-
HBA	7	-
HBD	4	-
LOGP	0.4362999999999995	-
MOL_WEIGHT	376.4140000000002	g/mol
QED_SCORE	0.2831088865610724	-
ROTATABLE_BONDS	6	-
TPSA	114.32000000000002	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
T13	T13	dockmulti_91311c650f2e_T13	28 native pose available	3.9084624062037494	-14.1999	13	0.68	-	Best pose
T21	T21	dockmulti_91311c650f2e_T21	12 native pose available	5.096682785983299	-14.7969	11	0.79	-	Best pose

T13 — T13 28 poses · report dockmulti_91311c650f2e_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
2152	3.9084624062037494	-0.663663	-14.1999	7	14	13	0.68	0.56	0.71	0.86	-	no	geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 42.6	Open pose
2132	4.166671312827919	-0.818715	-21.4709	6	18	14	0.74	0.33	0.29	0.43	-	no	geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 49.9	Open pose
2148	5.028227255859363	-0.724099	-19.2362	7	17	12	0.63	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.6	Open pose
2135	5.07075810796517	-0.940586	-20.1645	8	16	14	0.74	0.56	0.43	0.71	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 29.9	Open pose
2136	6.031537580006814	-0.672493	-12.5864	9	14	10	0.53	0.44	0.71	0.71	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 42.0	Open pose
2131	6.044603533090344	-1.11522	-28.0629	8	18	14	0.74	0.44	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 45.1	Open pose
2127	6.115165292980642	-0.979253	-24.2488	6	16	13	0.68	0.33	0.43	0.43	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.8	Open pose
2153	6.15641135438666	-0.752712	-22.0299	7	16	15	0.79	0.44	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 35.5	Open pose
2133	6.402160275852076	-0.94349	-27.6044	8	17	16	0.84	0.33	0.43	0.71	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.6	Open pose
2144	6.445481263545959	-0.728997	-19.2432	8	13	13	0.68	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.2	Open pose
2149	6.811529817849435	-0.80351	-17.5583	7	18	14	0.74	0.44	0.71	0.71	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 57.1	Open pose
2137	6.836685324994914	-0.81497	-20.3654	10	13	8	0.42	0.00	0.00	0.00	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.1	Open pose
2128	6.895545347105591	-0.911272	-27.6686	11	14	9	0.47	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 33.3	Open pose
2147	7.087671602413421	-0.929777	-22.6882	10	21	14	0.74	0.56	0.43	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 54.5	Open pose
2151	7.574274244391322	-0.983817	-28.5398	8	21	15	0.79	0.44	0.43	0.71	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 31.8	Open pose
2139	7.679047146566357	-0.982238	-26.9798	9	18	14	0.74	0.44	0.43	0.71	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.7	Open pose
2138	7.991632697946079	-0.976786	-21.1145	14	16	13	0.68	0.56	0.57	0.57	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 43.0	Open pose
2143	8.273436607413668	-0.965912	-21.0954	9	14	12	0.63	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 43.5	Open pose
2140	8.491370594453047	-0.680848	-11.7121	6	16	16	0.84	0.33	0.43	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 34.5	Open pose
2142	8.593133071965408	-0.806781	-17.0826	9	17	14	0.74	0.56	0.43	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.8	Open pose
2126	8.963732319503345	-1.08705	-19.4704	12	14	13	0.68	0.56	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 64.9	Open pose
2134	55.683176053196405	-0.935391	-20.7783	16	15	13	0.68	0.56	0.57	0.57	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
2130	55.88888607408934	-1.03628	-19.2707	9	17	14	0.74	0.44	0.29	0.43	-	yes	excluded; geometry warning; 3 clashes; 2 protein clashes	Open pose
2146	56.32424163213008	-1.05108	-24.5515	9	16	13	0.68	0.33	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2150	56.39145953642147	-0.989223	-31.9865	7	18	15	0.79	0.44	0.43	0.57	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2129	56.40790830845244	-0.773957	-18.8046	10	13	11	0.58	0.33	0.43	0.57	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2141	57.22912232290441	-0.876754	-22.9291	8	13	11	0.58	0.33	0.43	0.43	-	yes	excluded; geometry warning; 4 clashes; 3 protein clashes	Open pose
2145	58.36950390418359	-0.740143	-21.8098	12	16	12	0.63	0.33	0.57	0.57	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes	Open pose

T21 — T21 12 poses · report dockmulti_91311c650f2e_T21

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
2596	5.096682785983299	-0.585475	-14.7969	6	13	11	0.79	0.33	0.44	0.50	-	no	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 55.6	Open pose
2597	5.6438011805817165	-0.696646	-19.2324	10	10	7	0.50	0.25	0.22	0.25	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 45.2	Open pose
2592	7.213235325678054	-0.682627	-13.8165	11	14	13	0.93	0.33	0.33	0.38	-	no	geometry warning; 6 clashes; 14 protein contact clashes; high strain Δ 50.7	Open pose
2593	6.619095348905702	-0.679709	-19.9878	9	11	8	0.57	0.25	0.22	0.25	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.0	Open pose
2595	6.635794291014777	-0.819836	-27.568	8	15	12	0.86	0.17	0.11	0.12	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 40.5	Open pose
2589	7.158186675237742	-0.719447	-23.6976	9	12	9	0.64	0.25	0.22	0.25	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 32.5	Open pose
2587	7.306558300640695	-0.922529	-23.6466	8	15	12	0.86	0.33	0.33	0.38	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 43.0	Open pose
2586	7.793476327827701	-0.695286	-16.31	7	15	12	0.86	0.17	0.11	0.12	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 66.1	Open pose
2590	9.239741446334095	-0.945675	-15.0041	10	20	14	1.00	0.42	0.44	0.62	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 57.7	Open pose
2591	57.0194887520405	-0.903733	-21.3585	11	18	13	0.93	0.33	0.44	0.50	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash	Open pose
2594	57.824077574888	-0.702338	-21.7154	10	15	12	0.86	0.17	0.11	0.12	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
2588	63.17848411660045	-0.715478	-22.1795	9	15	12	0.86	0.42	0.44	0.50	-	yes	excluded; geometry warning; 5 clashes; 6 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

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

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Z56905026

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

⚗ AI Structural Analysis