Compound detail

SMILES: Cc1cs/c(=[NH+]/C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H22N3O3S+ | MW: 348.4480000000002

LogP: 1.1710199999999993 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 3

InChIKey: RGGFUBMUOVFZEF-JCAVOIIISA-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 donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiazole Cyclohexane

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.318170	-
DOCK_BASE_INTER_RANK	-0.808396	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	8.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	15	-
DOCK_FINAL_RANK	2.965965	-
DOCK_FINAL_RANK	3.818210	-
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:ALA284	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN166	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GQJ508	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:ILE226	1	-
DOCK_IFP::A:ILE285	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER200	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::D:HIS267	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.600527	-
DOCK_MAX_CLASH_OVERLAP	0.600617	-
DOCK_POSE_COUNT	32	-
DOCK_POSE_COUNT	16	-
DOCK_PRE_RANK	1.681090	-
DOCK_PRE_RANK	2.746284	-
DOCK_PRIMARY_POSE_ID	12494	-
DOCK_PRIMARY_POSE_ID	41890	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T17	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ARG228;A:ARG287;A:GLY196;A:GLY197;A:GLY286;A:GQJ508;A:ILE199;A:ILE226;A:ILE285;A:LEU227;A:MET333;A:PHE198;A:SER200;A:TYR221	-
DOCK_SCAFFOLD	C(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1	-
DOCK_SCAFFOLD	C(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1	-
DOCK_SCORE	-26.579900	-
DOCK_SCORE	-22.092500	-
DOCK_SCORE_INTER	-31.636000	-
DOCK_SCORE_INTER	-19.401500	-
DOCK_SCORE_INTER_KCAL	-7.556132	-
DOCK_SCORE_INTER_KCAL	-4.633971	-
DOCK_SCORE_INTER_NORM	-1.318170	-
DOCK_SCORE_INTER_NORM	-0.808396	-
DOCK_SCORE_INTRA	5.056170	-
DOCK_SCORE_INTRA	-2.691040	-
DOCK_SCORE_INTRA_KCAL	1.207646	-
DOCK_SCORE_INTRA_KCAL	-0.642744	-
DOCK_SCORE_INTRA_NORM	0.210674	-
DOCK_SCORE_INTRA_NORM	-0.112127	-
DOCK_SCORE_KCAL	-6.348503	-
DOCK_SCORE_KCAL	-5.276705	-
DOCK_SCORE_NORM	-1.107490	-
DOCK_SCORE_NORM	-0.920522	-
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_T17_top1000.sdf	-
DOCK_SOURCE_FORMULA	C17H22N3O3S+	-
DOCK_SOURCE_FORMULA	C17H22N3O3S+	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_HEAVY_ATOMS	24.000000	-
DOCK_SOURCE_LOGP	1.171020	-
DOCK_SOURCE_LOGP	1.171020	-
DOCK_SOURCE_MW	348.448000	-
DOCK_SOURCE_MW	348.448000	-
DOCK_SOURCE_NAME	Z56920485	-
DOCK_SOURCE_NAME	Z56920485	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_SOURCE_TPSA	91.950000	-
DOCK_STRAIN_DELTA	33.414572	-
DOCK_STRAIN_DELTA	29.865432	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T17	-
EXACT_MASS	348.13763898408996	Da
FORMULA	C17H22N3O3S+	-
HBA	5	-
HBD	4	-
LOGP	1.1710199999999993	-
MOL_WEIGHT	348.4480000000002	g/mol
QED_SCORE	0.4956005994028154	-
ROTATABLE_BONDS	3	-
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	2.965964730211452	-26.5799	12	0.63	-	Best pose
T17	T17	dockmulti_91311c650f2e_T17	16 native pose available	3.8182101734069924	-22.0925	4	0.31	-	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
2056	2.965964730211452	-1.31817	-26.5799	9	15	12	0.63	0.50	0.80	0.80	-	no	geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 33.4	Open pose
2052	3.5782485906837955	-1.31007	-24.406	9	14	12	0.63	0.50	0.80	0.80	-	no	geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 46.9	Open pose
2062	4.557219606276952	-1.02728	-25.8457	10	14	13	0.68	0.50	0.40	0.40	-	no	geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 28.4	Open pose
2049	5.025862431370976	-1.20141	-27.8983	9	14	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 33.0	Open pose
2053	5.116704790720837	-1.20577	-25.7688	9	15	11	0.58	0.67	0.60	0.60	-	no	geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 49.8	Open pose
2048	4.726770964583309	-1.51808	-30.7727	10	14	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 33.0	Open pose
2060	5.716597349995585	-0.690234	-15.6321	2	8	7	0.37	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.0	Open pose
2040	5.767455337585181	-1.52157	-28.402	11	14	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 46.5	Open pose
2050	6.007021862417375	-1.25666	-32.4733	6	15	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.8	Open pose
2065	6.04002873234573	-1.23192	-28.9399	12	17	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 28.0	Open pose
2063	6.983018233790668	-1.3033	-25.6195	11	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 40.0	Open pose
2057	7.205123519814007	-1.09166	-24.5805	8	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 38.6	Open pose
2045	7.2574095998955235	-0.869393	-19.1765	2	13	13	0.68	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 39.6	Open pose
2046	7.5824980676335985	-1.47048	-34.1979	11	18	18	0.95	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.9	Open pose
2066	7.710338781820241	-1.2533	-30.6513	10	18	18	0.95	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 27.6	Open pose
2069	7.73726377924259	-1.18253	-26.9817	12	16	11	0.58	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 25.3	Open pose
2054	7.847428786718228	-1.25644	-30.198	11	14	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 40.6	Open pose
2041	7.906399196376276	-0.972299	-19.3743	8	15	14	0.74	0.33	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 36.4	Open pose
2058	7.915030197617651	-1.17946	-32.0591	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.1	Open pose
2071	8.149102801482055	-1.40584	-27.4408	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 42.2	Open pose
2042	8.349276579910809	-1.42232	-35.1625	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 42.0	Open pose
2070	9.060333640076191	-1.23131	-28.9467	12	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.9	Open pose
2067	9.611974141654335	-1.30291	-27.0611	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 30.1	Open pose
2047	9.668956863680648	-1.47679	-29.4583	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 42.2	Open pose
2051	55.417218450436	-1.32116	-29.3422	11	15	15	0.79	0.50	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
2055	56.276739608945434	-1.46078	-32.6022	10	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
2061	57.22281760189239	-1.33207	-29.6162	12	17	12	0.63	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes	Open pose
2059	57.9745233602124	-1.34927	-32.1484	10	16	16	0.84	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes	Open pose
2043	58.12647388510335	-1.54524	-34.4	10	17	17	0.89	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 4 protein clashes	Open pose
2064	59.63626584761522	-0.934916	-14.6905	8	17	16	0.84	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose
2068	59.912556799045646	-0.808957	-11.5731	7	15	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes	Open pose
2044	60.20617532892632	-1.09501	-17.9522	12	16	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 10 clashes; 4 protein clashes	Open pose

T17 — T17 16 poses · report dockmulti_91311c650f2e_T17

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
3292	3.8182101734069924	-0.808396	-22.0925	4	15	4	0.31	0.00	0.00	0.00	-	no	geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 29.9	Open pose
3287	6.254498242708624	-0.740209	-17.4357	7	15	4	0.31	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 24.1	Open pose
3286	20.393621010513513	-0.763429	-14.5481	6	17	6	0.46	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 8 protein clashes; high strain Δ 46.0	Open pose
3280	56.12657470814826	-0.960319	-23.3028	9	16	5	0.38	0.50	0.50	0.50	-	yes	excluded; geometry warning; 10 clashes; 32 protein clashes; high strain Δ 50.3	Open pose
3284	63.415332441772826	-0.853633	-19.9607	7	16	6	0.46	0.00	0.00	0.50	-	yes	excluded; geometry warning; 7 clashes; 39 protein clashes; high strain Δ 34.2	Open pose
3282	77.01288841238684	-0.853023	-19.2209	7	13	6	0.46	0.50	0.50	1.00	-	yes	excluded; geometry warning; 6 clashes; 48 protein clashes; high strain Δ 26.0	Open pose
3283	79.9566432942168	-0.824964	-19.0476	11	16	8	0.62	1.00	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 49 protein clashes; high strain Δ 33.0	Open pose
3294	84.83325127156529	-0.7665	-21.4373	8	14	7	0.54	1.00	1.00	1.00	-	yes	excluded; geometry warning; 8 clashes; 52 protein clashes; high strain Δ 39.0	Open pose
3288	93.66567738057711	-0.816869	-17.1156	8	15	7	0.54	0.00	0.00	0.50	-	yes	excluded; geometry warning; 8 clashes; 59 protein clashes; high strain Δ 36.5	Open pose
3295	99.2093667151486	-0.707034	-16.2352	8	15	7	0.54	0.00	0.00	0.50	-	yes	excluded; geometry warning; 5 clashes; 64 protein clashes; high strain Δ 32.5	Open pose
3291	100.05823578326022	-0.883098	-17.2007	6	16	7	0.54	0.00	0.00	0.00	-	yes	excluded; geometry warning; 6 clashes; 63 protein clashes; high strain Δ 38.8	Open pose
3289	100.78465263969053	-0.833208	-18.7539	10	15	8	0.62	0.50	0.50	0.50	-	yes	excluded; geometry warning; 8 clashes; 63 protein clashes; high strain Δ 37.7	Open pose
3290	151.61404216905783	-0.729519	-15.9586	11	14	9	0.69	0.50	0.50	0.50	-	yes	excluded; geometry warning; 9 clashes; 63 protein clashes	Open pose
3281	167.334941416719	-0.964714	-22.767	12	15	7	0.54	1.00	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 76 protein clashes	Open pose
3293	167.3708325252304	-0.737765	-17.6234	10	15	9	0.69	1.00	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 78 protein clashes	Open pose
3285	198.5752277994019	-0.743395	-12.1456	13	15	10	0.77	1.00	1.00	1.00	-	yes	excluded; geometry warning; 7 clashes; 98 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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Z56920485

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