Compound detail

SMILES: Cc1ccc(NS(=O)(=O)c2cc([N+](=O)O)ccc2N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c(C)c1

Formula: C28H29N6O5S2+ | MW: 593.7110000000001

LogP: 5.3099400000000045 | TPSA: 136.23

HBA/HBD: 9/3 | RotB: 9

InChIKey: ZVETZCRTDCYLCG-RDRPBHBLSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×4 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base P-gp efflux flag

Functional group

Tertiary amine Sulfonamide Imine Ether

Ring system

Benzene ×3 Thiazole

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.534875	-
DOCK_BASE_INTER_RANK	-0.517750	-
DOCK_BASE_INTER_RANK	-0.429013	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	19.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CLASH_COUNT	17.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	22.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	9.527014	-
DOCK_FINAL_RANK	9.090998	-
DOCK_FINAL_RANK	8.553785	-
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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG71	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:GLN36	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO26	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:GLU82	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER76	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:TRP81	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.621837	-
DOCK_MAX_CLASH_OVERLAP	0.621998	-
DOCK_MAX_CLASH_OVERLAP	0.635292	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	5.802023	-
DOCK_PRE_RANK	5.782580	-
DOCK_PRE_RANK	5.283725	-
DOCK_PRIMARY_POSE_ID	2947	-
DOCK_PRIMARY_POSE_ID	34312	-
DOCK_PRIMARY_POSE_ID	38270	-
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_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_RESIDUE_CONTACTS	A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA77;B:ALA90;B:ARG74;B:ASN208;B:GLU82;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:SER76;B:SER86;B:TRP81;B:TYR210;B:TYR69;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:ASN91;A:GLY214;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1	-
DOCK_SCAFFOLD	O=S(=O)(Nc1ccccc1)c1ccccc1NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1	-
DOCK_SCORE	-21.025200	-
DOCK_SCORE	-24.824100	-
DOCK_SCORE	-15.825600	-
DOCK_SCORE_INTER	-21.929900	-
DOCK_SCORE_INTER	-21.227800	-
DOCK_SCORE_INTER	-17.589500	-
DOCK_SCORE_INTER_KCAL	-5.237869	-
DOCK_SCORE_INTER_KCAL	-5.070175	-
DOCK_SCORE_INTER_KCAL	-4.201182	-
DOCK_SCORE_INTER_NORM	-0.534875	-
DOCK_SCORE_INTER_NORM	-0.517750	-
DOCK_SCORE_INTER_NORM	-0.429013	-
DOCK_SCORE_INTRA	0.904641	-
DOCK_SCORE_INTRA	-3.596300	-
DOCK_SCORE_INTRA	1.763930	-
DOCK_SCORE_INTRA_KCAL	0.216070	-
DOCK_SCORE_INTRA_KCAL	-0.858962	-
DOCK_SCORE_INTRA_KCAL	0.421308	-
DOCK_SCORE_INTRA_NORM	0.022064	-
DOCK_SCORE_INTRA_NORM	-0.087715	-
DOCK_SCORE_INTRA_NORM	0.043023	-
DOCK_SCORE_KCAL	-5.021785	-
DOCK_SCORE_KCAL	-5.929137	-
DOCK_SCORE_KCAL	-3.779881	-
DOCK_SCORE_NORM	-0.512810	-
DOCK_SCORE_NORM	-0.605465	-
DOCK_SCORE_NORM	-0.385991	-
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_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_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_SOURCE_FILE	results_T02_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FORMULA	C28H29N6O5S2+	-
DOCK_SOURCE_FORMULA	C28H29N6O5S2+	-
DOCK_SOURCE_FORMULA	C28H29N6O5S2+	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBA	9.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_HEAVY_ATOMS	41.000000	-
DOCK_SOURCE_LOGP	5.309940	-
DOCK_SOURCE_LOGP	5.309940	-
DOCK_SOURCE_LOGP	5.309940	-
DOCK_SOURCE_MW	593.711000	-
DOCK_SOURCE_MW	593.711000	-
DOCK_SOURCE_MW	593.711000	-
DOCK_SOURCE_NAME	Z49643066	-
DOCK_SOURCE_NAME	Z49643066	-
DOCK_SOURCE_NAME	Z49643066	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	136.230000	-
DOCK_SOURCE_TPSA	136.230000	-
DOCK_SOURCE_TPSA	136.230000	-
DOCK_STRAIN_DELTA	74.083177	-
DOCK_STRAIN_DELTA	67.140291	-
DOCK_STRAIN_DELTA	66.501000	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
EXACT_MASS	593.16353644809	Da
FORMULA	C28H29N6O5S2+	-
HBA	9	-
HBD	3	-
LOGP	5.3099400000000045	-
MOL_WEIGHT	593.7110000000001	g/mol
QED_SCORE	0.17550442536111555	-
ROTATABLE_BONDS	9	-
TPSA	136.23	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
T16	T16	dockmulti_91311c650f2e_T16	4 native pose available	8.55378472178489	-15.8256	8	0.67	-	Best pose
T15	T15	dockmulti_91311c650f2e_T15	4 native pose available	9.090997661501621	-24.8241	11	0.85	-	Best pose
T02	T02	dockmulti_91311c650f2e_T02	4 native pose available	9.527013969920343	-21.0252	16	0.76	-	Best pose

T16 — T16 4 poses · report dockmulti_91311c650f2e_T16

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
3629	8.55378472178489	-0.429013	-15.8256	2	16	8	0.67	-	-	-	-	no	geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 66.5	Open pose
3632	11.614992160978089	-0.531352	-20.3432	5	13	10	0.83	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 74.6	Open pose
3631	12.375223050763854	-0.619171	-27.0048	4	15	7	0.58	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 65.1	Open pose
3630	14.853379403572742	-0.487577	-19.2322	4	12	7	0.58	-	-	-	-	yes	excluded; geometry warning; 19 clashes; 4 protein clashes; high strain Δ 68.9	Open pose

T15 — T15 4 poses · report dockmulti_91311c650f2e_T15

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
3470	9.090997661501621	-0.51775	-24.8241	3	22	11	0.85	-	-	-	-	no	geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 67.1	Open pose
3468	11.069343675573519	-0.541614	-22.1186	5	16	9	0.69	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 67.2	Open pose
3471	11.480528841810624	-0.536672	-21.8743	6	14	8	0.62	-	-	-	-	yes	excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 87.5	Open pose
3469	12.288921221280622	-0.642522	-21.6137	5	16	8	0.62	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 57.9	Open 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
2947	9.527013969920343	-0.534875	-21.0252	5	20	16	0.76	0.20	0.20	0.20	-	no	geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 74.1	Open pose
2948	10.531459154249703	-0.535812	-20.2478	3	19	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 76.9	Open pose
2945	12.137713196720746	-0.504208	-16.8537	4	19	15	0.71	0.20	0.20	0.20	-	yes	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 83.6	Open pose
2946	12.14306641781813	-0.648148	-20.6373	4	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 74.3	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

Z49643066

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