Compound detail

SMILES: O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S | MW: 443.9160000000001

LogP: 2.4960000000000004 | TPSA: 108.05

HBA/HBD: 6/2 | RotB: 6

InChIKey: NWSJRKVKWADPHV-HMEQZMJYSA-N

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

Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×4 H-bond acceptor N ×4 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic Metal chelator ×3 Retro-amide P-gp efflux flag

Functional group

Carbonyl ×3 Amide ×3 Secondary amine Tertiary amine Lactam ×2 Chlorine Imide Sulfide Alkene

Ring system

Benzene 1,2,4-Triazole Cyclopentane

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.898251	-
DOCK_BASE_INTER_RANK	-0.816397	-
DOCK_BASE_INTER_RANK	-0.685849	-
DOCK_BASE_INTER_RANK	-0.626262	-
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	7.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	7.000000	-
DOCK_CLASH_COUNT	5.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	1	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	3.361154	-
DOCK_FINAL_RANK	5.354444	-
DOCK_FINAL_RANK	3.441566	-
DOCK_FINAL_RANK	3.780169	-
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:ASN193	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY117	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU194	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE199	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PRO223	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP25	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL187	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA77	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASP71	1	-
DOCK_IFP::B:GLU82	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:TRP81	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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.618354	-
DOCK_MAX_CLASH_OVERLAP	0.618389	-
DOCK_MAX_CLASH_OVERLAP	0.617283	-
DOCK_MAX_CLASH_OVERLAP	0.618705	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	2	-
DOCK_POSE_COUNT	6	-
DOCK_PRE_RANK	2.843647	-
DOCK_PRE_RANK	4.201988	-
DOCK_PRE_RANK	2.769781	-
DOCK_PRE_RANK	2.783588	-
DOCK_PRIMARY_POSE_ID	2851	-
DOCK_PRIMARY_POSE_ID	22282	-
DOCK_PRIMARY_POSE_ID	34245	-
DOCK_PRIMARY_POSE_ID	44210	-
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_T11	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP71;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TRP81;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c(SCc2ccccc2)n1	-
DOCK_SCAFFOLD	O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c(SCc2ccccc2)n1	-
DOCK_SCAFFOLD	O=C1C2C3C=CC(C3)C2C(=O)N1CC=Nc1nc(SCc2ccccc2)n[nH]1	-
DOCK_SCAFFOLD	O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c(SCc2ccccc2)n1	-
DOCK_SCORE	-27.056400	-
DOCK_SCORE	-22.964700	-
DOCK_SCORE	-24.081900	-
DOCK_SCORE	-18.002300	-
DOCK_SCORE_INTER	-26.947500	-
DOCK_SCORE_INTER	-24.491900	-
DOCK_SCORE_INTER	-20.575500	-
DOCK_SCORE_INTER	-18.787900	-
DOCK_SCORE_INTER_KCAL	-6.436303	-
DOCK_SCORE_INTER_KCAL	-5.849792	-
DOCK_SCORE_INTER_KCAL	-4.914376	-
DOCK_SCORE_INTER_KCAL	-4.487415	-
DOCK_SCORE_INTER_NORM	-0.898251	-
DOCK_SCORE_INTER_NORM	-0.816397	-
DOCK_SCORE_INTER_NORM	-0.685849	-
DOCK_SCORE_INTER_NORM	-0.626262	-
DOCK_SCORE_INTRA	-0.108832	-
DOCK_SCORE_INTRA	1.527270	-
DOCK_SCORE_INTRA	-3.506390	-
DOCK_SCORE_INTRA	0.785583	-
DOCK_SCORE_INTRA_KCAL	-0.025994	-
DOCK_SCORE_INTRA_KCAL	0.364782	-
DOCK_SCORE_INTRA_KCAL	-0.837487	-
DOCK_SCORE_INTRA_KCAL	0.187633	-
DOCK_SCORE_INTRA_NORM	-0.003628	-
DOCK_SCORE_INTRA_NORM	0.050909	-
DOCK_SCORE_INTRA_NORM	-0.116880	-
DOCK_SCORE_INTRA_NORM	0.026186	-
DOCK_SCORE_KCAL	-6.462313	-
DOCK_SCORE_KCAL	-5.485027	-
DOCK_SCORE_KCAL	-5.751865	-
DOCK_SCORE_KCAL	-4.299777	-
DOCK_SCORE_NORM	-0.901879	-
DOCK_SCORE_NORM	-0.765488	-
DOCK_SCORE_NORM	-0.802728	-
DOCK_SCORE_NORM	-0.600076	-
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_T11_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C20H18ClN5O3S	-
DOCK_SOURCE_FORMULA	C20H18ClN5O3S	-
DOCK_SOURCE_FORMULA	C20H18ClN5O3S	-
DOCK_SOURCE_FORMULA	C20H18ClN5O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
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	2.496000	-
DOCK_SOURCE_LOGP	2.496000	-
DOCK_SOURCE_LOGP	3.145500	-
DOCK_SOURCE_LOGP	2.496000	-
DOCK_SOURCE_MW	443.916000	-
DOCK_SOURCE_MW	443.916000	-
DOCK_SOURCE_MW	443.916000	-
DOCK_SOURCE_MW	443.916000	-
DOCK_SOURCE_NAME	Z28978240	-
DOCK_SOURCE_NAME	Z28978240	-
DOCK_SOURCE_NAME	Z28978240	-
DOCK_SOURCE_NAME	Z28978240	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	108.050000	-
DOCK_SOURCE_TPSA	108.050000	-
DOCK_SOURCE_TPSA	111.540000	-
DOCK_SOURCE_TPSA	108.050000	-
DOCK_STRAIN_DELTA	20.625114	-
DOCK_STRAIN_DELTA	31.207603	-
DOCK_STRAIN_DELTA	23.196430	-
DOCK_STRAIN_DELTA	28.609684	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T02	-
DOCK_TARGET	T11	-
DOCK_TARGET	T15	-
DOCK_TARGET	T18	-
EXACT_MASS	443.0818881160001	Da
FORMULA	C20H18ClN5O3S	-
HBA	6	-
HBD	2	-
LOGP	2.4960000000000004	-
MOL_WEIGHT	443.9160000000001	g/mol
QED_SCORE	0.40317173197426387	-
ROTATABLE_BONDS	6	-
TPSA	108.05	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	6 native pose available	3.3611538126482445	-27.0564	18	0.86	-	Best pose
T15	T15	dockmulti_91311c650f2e_T15	2 native pose available	3.441566327703148	-24.0819	10	0.77	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	6 native pose available	3.780168631844896	-18.0023	10	0.77	-	Best pose
T11	T11	dockmulti_91311c650f2e_T11	6 native pose available	5.354443736189456	-22.9647	15	0.83	-	Best pose

T02 — T02 6 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
2851	3.3611538126482445	-0.898251	-27.0564	1	20	18	0.86	0.20	0.20	0.20	-	no	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 20.6	Open pose
2852	5.010685788350219	-0.702182	-24.1844	4	17	17	0.81	0.20	0.20	0.20	-	no	geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 24.3	Open pose
2850	5.562835149550499	-0.961311	-28.058	1	19	19	0.90	0.20	0.20	0.20	-	no	geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 41.8	Open pose
2855	6.080240362558804	-0.847517	-28.2133	1	18	17	0.81	0.00	0.00	0.20	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 40.7	Open pose
2853	6.317046762281934	-0.756326	-22.3605	1	18	17	0.81	0.00	0.00	0.00	-	yes	excluded; geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 15.9	Open pose
2854	6.4589191023155985	-0.87527	-29.8001	0	18	18	0.86	0.00	0.00	0.00	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 38.6	Open pose

T15 — T15 2 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
3403	3.441566327703148	-0.685849	-24.0819	4	16	10	0.77	-	-	-	-	no	geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 23.2	Open pose
3402	3.651099712755791	-0.722668	-25.4454	4	16	10	0.77	-	-	-	-	no	geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 23.8	Open pose

T18 — T18 6 poses · report dockmulti_91311c650f2e_T18

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
2123	3.780168631844896	-0.626262	-18.0023	4	14	10	0.77	-	-	-	-	no	geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 28.6	Open pose
2121	3.583486941639931	-0.63479	-18.9402	4	13	8	0.62	-	-	-	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 14.8	Open pose
2119	3.739126389265831	-0.715154	-21.5162	4	16	8	0.62	-	-	-	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 13.9	Open pose
2118	3.9695907911348027	-0.620421	-21.1821	6	15	9	0.69	-	-	-	-	yes	excluded; geometry warning; 5 clashes; 1 protein clash; moderate strain Δ 18.5	Open pose
2122	6.377923516323387	-0.669911	-20.584	6	17	8	0.62	-	-	-	-	yes	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 21.4	Open pose
2120	9.21372669340911	-0.668718	-20.6135	5	16	10	0.77	-	-	-	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 17.7	Open pose

T11 — T11 6 poses · report dockmulti_91311c650f2e_T11

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
1766	5.354443736189456	-0.816397	-22.9647	4	16	15	0.83	0.20	0.20	0.25	-	no	geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 31.2	Open pose
1770	4.7204708928983	-0.763057	-25.2328	8	14	13	0.72	0.20	0.20	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 22.0	Open pose
1769	6.748369274825269	-0.737381	-24.6852	5	13	13	0.72	0.40	0.40	0.50	-	yes	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.1	Open pose
1765	7.792145838576757	-0.708331	-21.8114	5	14	12	0.67	0.40	0.40	0.50	-	yes	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 36.1	Open pose
1767	7.880777961502616	-0.733163	-24.2959	7	12	11	0.61	0.60	0.60	0.50	-	yes	excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 22.9	Open pose
1768	9.921549282292705	-0.726192	-20.263	8	12	12	0.67	0.60	0.60	0.50	-	yes	excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 30.6	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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Z28978240

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