Compound detail

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

Formula: C12H14N3O3S+ | MW: 280.32900000000006

LogP: -0.5318799999999999 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 2

InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-O

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

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.469930	-
DOCK_BASE_INTER_RANK	-0.800212	-
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	11.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	1.876850	-
DOCK_FINAL_RANK	2.766571	-
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:ARG14	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.607657	-
DOCK_MAX_CLASH_OVERLAP	0.599995	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	16	-
DOCK_PRE_RANK	0.569711	-
DOCK_PRE_RANK	1.765306	-
DOCK_PRIMARY_POSE_ID	12166	-
DOCK_PRIMARY_POSE_ID	49349	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU209;A:MET163;A:NAP301;A:PHE97;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397	-
DOCK_SCAFFOLD	[NH2+]=c1sccn1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1sccn1N=Cc1ccccc1	-
DOCK_SCORE	-26.983500	-
DOCK_SCORE	-10.361900	-
DOCK_SCORE_INTER	-27.928600	-
DOCK_SCORE_INTER	-15.204000	-
DOCK_SCORE_INTER_KCAL	-6.670634	-
DOCK_SCORE_INTER_KCAL	-3.631415	-
DOCK_SCORE_INTER_NORM	-1.469930	-
DOCK_SCORE_INTER_NORM	-0.800212	-
DOCK_SCORE_INTRA	0.945180	-
DOCK_SCORE_INTRA	4.842110	-
DOCK_SCORE_INTRA_KCAL	0.225752	-
DOCK_SCORE_INTRA_KCAL	1.156519	-
DOCK_SCORE_INTRA_NORM	0.049746	-
DOCK_SCORE_INTRA_NORM	0.254848	-
DOCK_SCORE_KCAL	-6.444901	-
DOCK_SCORE_KCAL	-2.474898	-
DOCK_SCORE_NORM	-1.420180	-
DOCK_SCORE_NORM	-0.545364	-
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_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C12H14N3O3S+	-
DOCK_SOURCE_FORMULA	C12H14N3O3S+	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_HEAVY_ATOMS	19.000000	-
DOCK_SOURCE_LOGP	-0.531880	-
DOCK_SOURCE_LOGP	-0.531880	-
DOCK_SOURCE_MW	280.329000	-
DOCK_SOURCE_MW	280.329000	-
DOCK_SOURCE_NAME	Z56891526	-
DOCK_SOURCE_NAME	Z56891526	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_RINGS	2.000000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_STRAIN_DELTA	33.785657	-
DOCK_STRAIN_DELTA	28.687742	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T20	-
EXACT_MASS	280.07503872808996	Da
FORMULA	C12H14N3O3S+	-
HBA	5	-
HBD	4	-
LOGP	-0.5318799999999999	-
MOL_WEIGHT	280.32900000000006	g/mol
QED_SCORE	0.4399847469622188	-
ROTATABLE_BONDS	2	-
TPSA	91.95	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
T07	T07	dockmulti_91311c650f2e_T07	32 native pose available	1.8768500769955772	-26.9835	10	0.53	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	16 native pose available	2.7665709012998856	-10.3619	8	1.00	-	Best pose

T07 — T07 32 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
1728	1.8768500769955772	-1.46993	-26.9835	9	11	10	0.53	0.50	0.40	0.40	-	no	geometry warning; 6 clashes; 2 protein contact clashes; high strain Δ 33.8	Open pose
1745	1.9834483987050242	-1.4796	-24.9362	6	15	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 28.8	Open pose
1733	2.228029426087275	-1.56417	-24.0185	8	14	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 24.0	Open pose
1749	2.6686075151339974	-1.40889	-22.7764	7	13	13	0.68	0.67	0.60	0.60	-	no	geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 23.0	Open pose
1730	4.184816189649055	-1.57481	-31.1023	9	13	13	0.68	0.50	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 22.8	Open pose
1736	4.235644058595453	-1.72474	-30.9389	12	13	11	0.58	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 21.5	Open pose
1740	4.362540520889233	-1.5377	-28.1586	13	14	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 21.9	Open pose
1737	4.471584691160689	-1.48494	-23.8955	13	12	11	0.58	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 22.3	Open pose
1731	4.687035226113764	-1.49332	-29.8656	7	15	15	0.79	0.50	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 29.1	Open pose
1724	4.733114329638083	-1.81285	-31.3278	13	14	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 32.5	Open pose
1725	5.070475388954626	-1.563	-22.8651	9	16	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.7	Open pose
1748	5.191030239372292	-1.61044	-26.3482	12	13	11	0.58	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 25.7	Open pose
1750	5.350947100194247	-1.72325	-31.1372	10	13	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 26.7	Open pose
1746	5.422463829297065	-1.53361	-30.1418	10	15	15	0.79	0.50	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 28.0	Open pose
1732	5.789168079486881	-1.49176	-26.5702	12	12	11	0.58	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 43.4	Open pose
1720	5.844183254661189	-1.60197	-27.377	13	14	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 39.3	Open pose
1743	6.017278855873055	-1.5126	-30.6945	10	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 19.1	Open pose
1727	6.0228273266289385	-1.77901	-33.9013	11	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 30.7	Open pose
1735	6.047166506282892	-1.60349	-31.8335	10	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 34.4	Open pose
1747	6.090022499357254	-1.46347	-31.2729	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 21.9	Open pose
1723	6.2173732351415385	-1.76481	-33.8778	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 38.4	Open pose
1739	6.432889719420583	-1.49872	-28.1324	10	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.3	Open pose
1721	6.6873148479210744	-1.68278	-27.1559	11	14	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 48.6	Open pose
1742	6.870627313515039	-1.65378	-31.4661	11	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 27.2	Open pose
1729	53.68157246368138	-1.55262	-25.3144	10	15	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
1751	54.67885502729105	-1.62829	-31.6119	10	13	13	0.68	0.50	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1738	55.28656080891448	-1.76052	-31.9977	12	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes	Open pose
1744	55.81541597793679	-1.40235	-26.5901	5	14	9	0.47	0.17	0.20	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
1741	56.14817845781458	-1.33485	-19.8743	9	16	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
1726	56.26815783120112	-1.94463	-34.8227	13	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose
1734	56.43104277264373	-1.67285	-30.1159	11	12	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
1722	56.46358177993412	-1.77833	-31.4787	11	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 5 clashes; 3 protein clashes	Open pose

T20 — T20 16 poses · report dockmulti_91311c650f2e_T20

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
2384	2.7665709012998856	-0.800212	-10.3619	7	10	8	1.00	1.00	1.00	1.00	-	no	geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 28.7	Open pose
2386	3.063855139650708	-0.705845	-15.1068	4	11	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 35.8	Open pose
2383	3.3691070679647694	-0.959669	-18.6897	6	8	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 38.9	Open pose
2380	3.7728355845938437	-0.868045	-13.6551	4	6	5	0.62	0.00	0.00	0.00	-	no	geometry warning; 4 clashes; 6 protein contact clashes; high strain Δ 40.3	Open pose
2381	4.192362665201653	-0.926177	-14.9424	5	9	6	0.75	0.50	1.00	1.00	-	no	geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 41.8	Open pose
2387	4.027534994665723	-0.774964	-17.7489	3	12	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 21.3	Open pose
2376	4.195270266235503	-0.772547	-11.2454	6	10	8	1.00	1.00	1.00	1.00	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.9	Open pose
2379	4.395695783244731	-0.691419	-14.7706	2	12	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.9	Open pose
2375	4.590753002006133	-0.827752	-15.665	6	6	5	0.62	0.50	1.00	1.00	-	yes	excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 43.0	Open pose
2374	4.648031556519652	-0.738606	-14.4039	3	9	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 20.9	Open pose
2377	5.91533057492604	-0.814325	-14.8362	7	10	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 27.2	Open pose
2373	5.964246747470154	-0.932802	-14.2765	5	8	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 46.2	Open pose
2385	54.4463891797473	-0.779176	-13.8316	6	10	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash	Open pose
2382	54.64345394835052	-0.607939	-8.72254	5	5	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 3 clashes; 1 protein clash	Open pose
2372	55.102080780144014	-0.881783	-13.7554	5	10	6	0.75	0.00	0.00	0.00	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash	Open pose
2378	55.46882946601546	-0.722593	-14.837	5	6	5	0.62	0.00	0.00	0.00	-	yes	excluded; geometry warning; 4 clashes; 2 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

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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⚗ AI Structural Analysis

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Edit compound

Z56891526

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