Compound detail

SMILES: Cc1c(C)c2c(c(C)c1O)SC[C@@](C)(c1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C22H25N3O4S | MW: 427.5260000000002

LogP: 3.9627600000000034 | TPSA: 100.63000000000001

HBA/HBD: 7/3 | RotB: 4

InChIKey: ZHRKWWSZAFWAJW-QFIPXVFZSA-N

Recognized patterns

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

Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Catechol Hydroquinone H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Sulfide Ether

Ring system

Benzene ×2

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.827202	-
DOCK_BASE_INTER_RANK	-0.894167	-
DOCK_BASE_INTER_RANK	-0.931433	-
DOCK_BASE_INTER_RANK	-0.880821	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T03	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	12	-
DOCK_FINAL_RANK	3.404268	-
DOCK_FINAL_RANK	3.971002	-
DOCK_FINAL_RANK	6.309156	-
DOCK_FINAL_RANK	6.005623	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG97	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:ASP52	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE45	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU382	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU94	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:LYS57	1	-
DOCK_IFP::A:LYS95	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:MET53	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE56	1	-
DOCK_IFP::A:PHE91	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO338	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:PRO93	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR83	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR162	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL156	1	-
DOCK_IFP::A:VAL30	1	-
DOCK_IFP::A:VAL31	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL87	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.610170	-
DOCK_MAX_CLASH_OVERLAP	0.610094	-
DOCK_MAX_CLASH_OVERLAP	0.610192	-
DOCK_MAX_CLASH_OVERLAP	0.610144	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	2.905367	-
DOCK_PRE_RANK	3.303983	-
DOCK_PRE_RANK	4.935969	-
DOCK_PRE_RANK	5.356505	-
DOCK_PRIMARY_POSE_ID	1959	-
DOCK_PRIMARY_POSE_ID	5424	-
DOCK_PRIMARY_POSE_ID	29043	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T02	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T03	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LEU382;A:LYS51;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL336	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1	-
DOCK_SCAFFOLD	c1ccc(CCn2cc(C3CSc4ccccc4O3)nn2)cc1	-
DOCK_SCORE	-24.586900	-
DOCK_SCORE	-21.638400	-
DOCK_SCORE	-24.340600	-
DOCK_SCORE	-21.382400	-
DOCK_SCORE_INTER	-24.816100	-
DOCK_SCORE_INTER	-26.825000	-
DOCK_SCORE_INTER	-27.943000	-
DOCK_SCORE_INTER	-26.424600	-
DOCK_SCORE_INTER_KCAL	-5.927226	-
DOCK_SCORE_INTER_KCAL	-6.407044	-
DOCK_SCORE_INTER_KCAL	-6.674074	-
DOCK_SCORE_INTER_KCAL	-6.311410	-
DOCK_SCORE_INTER_NORM	-0.827202	-
DOCK_SCORE_INTER_NORM	-0.894167	-
DOCK_SCORE_INTER_NORM	-0.931433	-
DOCK_SCORE_INTER_NORM	-0.880821	-
DOCK_SCORE_INTRA	0.229170	-
DOCK_SCORE_INTRA	5.186560	-
DOCK_SCORE_INTRA	3.602390	-
DOCK_SCORE_INTRA	5.042240	-
DOCK_SCORE_INTRA_KCAL	0.054736	-
DOCK_SCORE_INTRA_KCAL	1.238789	-
DOCK_SCORE_INTRA_KCAL	0.860416	-
DOCK_SCORE_INTRA_KCAL	1.204319	-
DOCK_SCORE_INTRA_NORM	0.007639	-
DOCK_SCORE_INTRA_NORM	0.172885	-
DOCK_SCORE_INTRA_NORM	0.120080	-
DOCK_SCORE_INTRA_NORM	0.168075	-
DOCK_SCORE_KCAL	-5.872483	-
DOCK_SCORE_KCAL	-5.168245	-
DOCK_SCORE_KCAL	-5.813655	-
DOCK_SCORE_KCAL	-5.107101	-
DOCK_SCORE_NORM	-0.819563	-
DOCK_SCORE_NORM	-0.721281	-
DOCK_SCORE_NORM	-0.811353	-
DOCK_SCORE_NORM	-0.712746	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	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	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T03_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FORMULA	C22H25N3O4S	-
DOCK_SOURCE_FORMULA	C22H25N3O4S	-
DOCK_SOURCE_FORMULA	C22H25N3O4S	-
DOCK_SOURCE_FORMULA	C22H25N3O4S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_HEAVY_ATOMS	30.000000	-
DOCK_SOURCE_LOGP	3.962760	-
DOCK_SOURCE_LOGP	3.962760	-
DOCK_SOURCE_LOGP	3.962760	-
DOCK_SOURCE_LOGP	3.962760	-
DOCK_SOURCE_MW	427.526000	-
DOCK_SOURCE_MW	427.526000	-
DOCK_SOURCE_MW	427.526000	-
DOCK_SOURCE_MW	427.526000	-
DOCK_SOURCE_NAME	TC487	-
DOCK_SOURCE_NAME	TC369	-
DOCK_SOURCE_NAME	TC487	-
DOCK_SOURCE_NAME	TC487	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	100.630000	-
DOCK_SOURCE_TPSA	100.630000	-
DOCK_SOURCE_TPSA	100.630000	-
DOCK_SOURCE_TPSA	100.630000	-
DOCK_STRAIN_DELTA	20.315027	-
DOCK_STRAIN_DELTA	23.116989	-
DOCK_STRAIN_DELTA	34.886465	-
DOCK_STRAIN_DELTA	22.818638	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T02	-
DOCK_TARGET	T03	-
DOCK_TARGET	T14	-
EXACT_MASS	427.15657728	Da
FORMULA	C22H25N3O4S	-
HBA	7	-
HBD	3	-
LOGP	3.9627600000000034	-
MOL_WEIGHT	427.5260000000002	g/mol
QED_SCORE	0.5418747870394381	-
ROTATABLE_BONDS	4	-
TPSA	100.63000000000001	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
T02	T02	dockmulti_91311c650f2e_T02	4 native pose available	3.4042682503112625	-24.5869	16	0.76	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	2 native pose available	6.005623393135911	-21.3824	9	0.60	-	Best pose
T03	T03	dockmulti_91311c650f2e_T03	2 native pose available	6.309156453229466	-24.3406	15	0.75	-	Best pose

T02 — T02 4 poses · report dockmulti_91311c650f2e_T02

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
1989	3.4042682503112625	-0.827202	-24.5869	1	18	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 20.3	Open pose
1990	3.789293035523619	-0.908661	-23.0929	6	19	17	0.81	0.20	0.20	0.20	-	no	geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 16.2	Open pose
1959	3.971001878631938	-0.894167	-21.6384	6	19	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 23.1	Open pose
1960	61.23608297525121	-0.888745	-22.3234	8	13	5	0.24	0.20	0.20	0.20	-	yes	excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 28.0	Open pose

T14 — T14 2 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
1022	6.005623393135911	-0.880821	-21.3824	8	15	9	0.60	0.00	0.20	0.20	-	no	geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 22.8	Open pose
1023	5.381743259486022	-0.77112	-19.0924	7	9	7	0.47	0.00	0.20	0.20	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 20.0	Open pose

T03 — T03 2 poses · report dockmulti_91311c650f2e_T03

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
2106	6.309156453229466	-0.931433	-24.3406	4	17	15	0.75	0.14	0.20	0.20	-	no	geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 34.9	Open pose
2107	57.05814853463563	-0.986427	-25.4869	6	10	6	0.30	0.00	0.00	0.00	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.3	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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

TC487

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