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-VEDFRKEMSA-O

Recognized patterns

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

Highlighted: 1 pattern Benzene 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	-1.105080	-
DOCK_BASE_INTER_RANK	-0.660322	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CLASH_COUNT	6.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	12	-
DOCK_FINAL_RANK	3.350135	-
DOCK_FINAL_RANK	4.726027	-
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:ALA96	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER207	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.599307	-
DOCK_MAX_CLASH_OVERLAP	0.605673	-
DOCK_POSE_COUNT	28	-
DOCK_POSE_COUNT	28	-
DOCK_PRE_RANK	2.464320	-
DOCK_PRE_RANK	3.610587	-
DOCK_PRIMARY_POSE_ID	12305	-
DOCK_PRIMARY_POSE_ID	30365	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_RESIDUE_CONTACTS	A:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1	-
DOCK_SCAFFOLD	[NH2+]=c1scc(-c2ccco2)n1N=Cc1ccccc1	-
DOCK_SCORE	-30.966000	-
DOCK_SCORE	-22.541500	-
DOCK_SCORE_INTER	-28.732200	-
DOCK_SCORE_INTER	-17.168400	-
DOCK_SCORE_INTER_KCAL	-6.862571	-
DOCK_SCORE_INTER_KCAL	-4.100604	-
DOCK_SCORE_INTER_NORM	-1.105080	-
DOCK_SCORE_INTER_NORM	-0.660322	-
DOCK_SCORE_INTRA	-2.233860	-
DOCK_SCORE_INTRA	-5.373140	-
DOCK_SCORE_INTRA_KCAL	-0.533549	-
DOCK_SCORE_INTRA_KCAL	-1.283353	-
DOCK_SCORE_INTRA_NORM	-0.085918	-
DOCK_SCORE_INTRA_NORM	-0.206659	-
DOCK_SCORE_KCAL	-7.396105	-
DOCK_SCORE_KCAL	-5.383947	-
DOCK_SCORE_NORM	-1.191000	-
DOCK_SCORE_NORM	-0.866981	-
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_T14_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	26.763577	-
DOCK_STRAIN_DELTA	30.590671	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T07	-
DOCK_TARGET	T14	-
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
T07	T07	dockmulti_91311c650f2e_T07	28 native pose available	3.350135028539261	-30.966	15	0.79	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	28 native pose available	4.726027314134481	-22.5415	8	0.53	-	Best 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
1867	3.350135028539261	-1.10508	-30.966	9	17	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 26.8	Open pose
1855	3.7387784890185793	-1.02937	-22.1541	9	15	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 26.6	Open pose
1863	3.793664513742927	-1.08524	-28.9137	11	16	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 29.3	Open pose
1842	4.113184986053902	-1.29454	-25.3245	12	19	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 39.8	Open pose
1859	4.894599135285233	-1.09031	-28.0807	9	15	14	0.74	0.67	0.60	0.60	-	no	geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 27.2	Open pose
1851	5.52437937787302	-1.09764	-23.1848	7	18	13	0.68	0.50	0.40	0.40	-	no	geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 35.4	Open pose
1862	5.727656981430911	-1.17392	-22.8523	11	17	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.6	Open pose
1847	6.119809780873387	-1.16672	-26.5514	11	15	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 35.0	Open pose
1846	7.098841958662959	-1.15614	-19.7758	10	18	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 57.2	Open pose
1843	7.196377154665657	-1.14173	-23.0536	9	16	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 38.1	Open pose
1857	7.224749461417667	-0.869136	-21.6256	5	13	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 37.1	Open pose
1849	7.438153022871424	-0.890478	-22.4912	8	19	14	0.74	0.33	0.60	0.60	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.2	Open pose
1850	7.449317263275414	-1.27222	-18.6231	11	18	14	0.74	0.67	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 48.6	Open pose
1852	7.6370348121304295	-0.990998	-22.3513	5	17	17	0.89	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 42.8	Open pose
1854	7.720529698690599	-0.995557	-29.1134	11	18	14	0.74	0.50	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 25.3	Open pose
1866	7.786857457051506	-1.24632	-20.2949	13	18	15	0.79	0.83	0.80	0.80	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 49.9	Open pose
1845	8.906962502946254	-0.829702	-18.4394	6	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 53.9	Open pose
1864	8.98773412421496	-1.00392	-22.7082	6	15	13	0.68	0.50	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 58.0	Open pose
1858	9.467954970190608	-1.14954	-25.8485	11	20	15	0.79	0.67	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 37.9	Open pose
1869	10.003971900963657	-0.988273	-27.1493	10	17	12	0.63	0.33	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 46.4	Open pose
1861	12.275029955936464	-0.477542	-12.8951	7	17	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 41.3	Open pose
1848	57.63510206726506	-0.966883	-22.0263	9	16	16	0.84	0.50	0.60	0.60	-	yes	excluded; geometry warning; 8 clashes; 3 protein clashes	Open pose
1844	57.88300422946095	-1.33175	-36.1745	10	15	14	0.74	0.50	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
1853	58.59284274782699	-0.630889	-17.6481	8	15	13	0.68	0.33	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash	Open pose
1856	59.17683581348647	-1.11463	-29.5368	10	17	17	0.89	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes	Open pose
1860	61.57247318477735	-1.12206	-28.4451	10	13	13	0.68	0.67	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 5 protein clashes	Open pose
1868	61.63706173041546	-0.962055	-22.7176	8	16	16	0.84	0.50	0.60	0.60	-	yes	excluded; geometry warning; 6 clashes; 5 protein clashes	Open pose
1865	62.50912582660164	-0.674883	-15.0839	7	14	14	0.74	0.50	0.60	0.60	-	yes	excluded; hard geometry fail; 1 severe clash; 4 protein clashes	Open pose

T14 — T14 28 poses · report dockmulti_91311c650f2e_T14

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
2344	4.726027314134481	-0.660322	-22.5415	5	10	8	0.53	0.17	0.20	0.20	-	no	geometry warning; 6 clashes; 9 protein contact clashes; high strain Δ 30.6	Open pose
2346	5.534004354597204	-0.830016	-20.5466	8	11	6	0.40	0.00	0.20	0.20	-	no	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 52.4	Open pose
2343	5.759695671488953	-0.919066	-19.762	11	10	8	0.53	0.50	0.60	0.60	-	no	geometry warning; 5 clashes; 11 protein contact clashes; high strain Δ 44.7	Open pose
2334	6.085708271809149	-0.579643	-17.2496	9	12	6	0.40	0.17	0.20	0.40	-	no	geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 38.4	Open pose
2340	6.381030896482989	-0.813175	-20.1838	9	10	8	0.53	0.17	0.20	0.40	-	no	geometry warning; 5 clashes; 13 protein contact clashes; high strain Δ 45.2	Open pose
2336	6.593884160445459	-0.808601	-23.3091	9	10	8	0.53	0.17	0.20	0.40	-	no	geometry warning; 5 clashes; 15 protein contact clashes; high strain Δ 38.9	Open pose
2326	5.065195590846308	-0.815466	-23.1096	9	12	8	0.53	0.17	0.20	0.40	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 33.4	Open pose
2348	5.462989570247274	-0.882375	-21.4906	6	9	8	0.53	0.17	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.2	Open pose
2329	5.491280199196197	-0.968403	-22.5458	8	10	6	0.40	0.17	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 48.2	Open pose
2338	5.514696166030026	-0.538405	-15.589	6	10	8	0.53	0.33	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 36.3	Open pose
2337	5.637623335024286	-0.750739	-19.8385	6	11	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.7	Open pose
2347	5.731483834714782	-0.815891	-26.2947	12	14	9	0.60	0.33	0.40	0.60	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 29.8	Open pose
2333	6.114316944838366	-0.686107	-21.5416	7	11	8	0.53	0.00	0.20	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 31.4	Open pose
2324	6.118661493321448	-0.970685	-25.673	7	12	9	0.60	0.17	0.40	0.40	-	yes	excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 35.8	Open pose
2342	6.453543591580113	-0.539651	-14.5715	6	7	4	0.27	0.17	0.40	0.40	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.3	Open pose
2327	6.582380717424223	-0.919914	-21.1162	7	13	9	0.60	0.17	0.40	0.60	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 46.5	Open pose
2331	6.802656409932278	-0.921268	-21.7153	7	12	8	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.4	Open pose
2341	7.034563716370622	-0.575675	-15.8472	9	9	6	0.40	0.33	0.40	0.60	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 44.1	Open pose
2330	7.2113064218355785	-0.866704	-23.561	10	11	7	0.47	0.17	0.40	0.40	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 52.0	Open pose
2350	7.2567571079519055	-0.613354	-16.9816	8	11	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 37.8	Open pose
2325	7.46583985893489	-1.05696	-28.797	8	10	6	0.40	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 37.7	Open pose
2332	54.95148331303631	-0.836588	-21.8273	7	9	8	0.53	0.17	0.20	0.40	-	yes	excluded; geometry warning; 3 clashes; 1 protein clash	Open pose
2339	55.21259954557523	-0.783288	-15.6696	11	10	5	0.33	0.17	0.20	0.20	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
2328	55.546322183495896	-0.908353	-25.0209	9	12	9	0.60	0.17	0.40	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2335	56.12095329393439	-0.84902	-17.1579	7	11	9	0.60	0.17	0.40	0.40	-	yes	excluded; geometry warning; 4 clashes; 2 protein clashes	Open pose
2345	56.34290263343136	-0.521559	-14.1204	6	14	7	0.47	0.17	0.20	0.40	-	yes	excluded; geometry warning; 6 clashes; 1 protein clash	Open pose
2323	57.322743192080914	-0.979073	-17.1149	8	13	8	0.53	0.00	0.20	0.20	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes	Open pose
2349	57.614958449637925	-0.795005	-19.9372	9	12	9	0.60	0.33	0.60	0.60	-	yes	excluded; geometry warning; 7 clashes; 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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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

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