ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	8.51	-45.38	3	5	1	78	286.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	8.2	-10.38	2	5	0	77	285.347	3	↓ MOL2 SDF SMILES Flexibase

52942891

Analogs

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Popular Name: (4R)-2-methyl-1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-2-methyl-1-[(3-nitrophenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.91	8.6	-44.39	3	5	1	78	286.355	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	8.28	-10.02	2	5	0	77	285.347	3	↓ MOL2 SDF SMILES Flexibase

52942892

Analogs

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Popular Name: (4S)-1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4S)-1-[(3-nitrophenyl)methyl]-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	8.26	-44.91	3	5	1	78	272.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	7.95	-10.77	2	5	0	77	271.32	3	↓ MOL2 SDF SMILES Flexibase

52942893

Analogs

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Popular Name: (4R)-1-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydroindol-4-amine (4R)-1-[(3-nitrophenyl)methyl]-4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	8.17	-45.9	3	5	1	78	272.328	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	7.85	-10.07	2	5	0	77	271.32	3	↓ MOL2 SDF SMILES Flexibase

62154033

Analogs

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Popular Name: (3R,5R)-7-[2-ethyl-3-[(4-phenylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydroindol-1-yl]-3,5-dihydroxy-h (3R,5R)-7-[2-ethyl-3-[(4-phenylp…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	12.89	-56.43	3	7	-1	115	517.646	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	10.91	-20.85	4	7	0	112	518.654	12	↓ MOL2 SDF SMILES Flexibase

12404518

Analogs

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Popular Name: 3-[2-[(Z)-[6-(4-methoxyphenyl)-2-oxo-indolin-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]prop 3-[2-[(Z)-[6-(4-methoxyphenyl)-2…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	880	0.26	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	5430	0.22	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.31	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.32	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	530	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	880	0.26	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	60	0.31	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	30	0.32	Binding ≤ 1μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	880	0.26	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	5430	0.22	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	60	0.31	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	30	0.32	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	1320	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	-0.73	-53.73	2	6	-1	98	441.507	6	↓ MOL2 SDF SMILES Flexibase

12404519

Analogs

3834048

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Popular Name: 3-[2-[(Z)-[6-(3-methoxyphenyl)-2-oxo-indolin-3-ylidene]methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]prop 3-[2-[(Z)-[6-(3-methoxyphenyl)-2…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EGFR-1-E	Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	8880	0.21	Binding ≤ 10μM
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1350	0.25	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.26	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.30	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.30	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	60	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	680	0.26	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	100	0.30	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	70	0.30	Binding ≤ 1μM
EGFR_HUMAN	P00533	Epidermal Growth Factor Receptor ErbB1, Human	8880	0.21	Binding ≤ 10μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	1350	0.25	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	680	0.26	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	100	0.30	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	70	0.30	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	1360	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.14	-0.73	-54.28	2	6	-1	98	441.507	6	↓ MOL2 SDF SMILES Flexibase

12404527

Analogs

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Popular Name: 3-[2-[(Z)-(2-oxo-6-phenyl-indolin-3-ylidene)methyl]-4,5,6,7-tetrahydro-1H-indol-3-yl]propanoic 3-[2-[(Z)-(2-oxo-6-phenyl-indoli…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1270	0.27	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.33	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.31	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	0.33	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	920	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	40	0.33	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	110	0.31	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	50	0.33	Binding ≤ 1μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	1270	0.27	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	40	0.33	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	110	0.31	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	50	0.33	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	3800	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.10	-0.75	-52.38	2	5	-1	89	411.481	5	↓ MOL2 SDF SMILES Flexibase

24569445

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[[4-ethyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfa N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	16.06	-16.42	1	7	0	89	488.642	7	↓ MOL2 SDF SMILES Flexibase

24569451

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2 N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	15.45	-20.4	1	8	0	101	457.563	5	↓ MOL2 SDF SMILES Flexibase

24569455

Analogs

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Popular Name: 2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)ac 2-[3-chloro-2-oxo-5-(trifluorome…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	13.62	-15.28	1	6	0	80	474.87	5	↓ MOL2 SDF SMILES Flexibase

24569550

Analogs

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Popular Name: 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl) 2-[(5-benzyl-4-methyl-1,2,4-tria…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.49	16.85	-17.72	1	7	0	89	482.613	7	↓ MOL2 SDF SMILES Flexibase

24569567

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[[5-(2-furyl)-4-methyl-1,2,4-triazol-3-yl]sulfan N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	14.1	-15.87	1	8	0	102	458.547	6	↓ MOL2 SDF SMILES Flexibase

24569601

Analogs

31672354
31672446
31672450

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(5-nitro-2-oxo-1-pyridyl)acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.60	12.97	-21.54	1	9	0	126	417.425	5	↓ MOL2 SDF SMILES Flexibase

24569636

Analogs

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Popular Name: 2-(8-chloro-1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acet 2-(8-chloro-1,3-dimethyl-2,6-dio…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	13.58	-18.08	1	10	0	120	491.939	4	↓ MOL2 SDF SMILES Flexibase

24569642

Analogs

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Popular Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetami 2-[(5-amino-1,3,4-thiadiazol-2-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.90	9.48	-14.6	3	7	0	110	410.528	5	↓ MOL2 SDF SMILES Flexibase

24569648

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-methylimidazol-2-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	12.79	-14.1	1	6	0	76	391.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	13.28	-39.37	2	6	1	77	392.508	5	↓ MOL2 SDF SMILES Flexibase

24569654

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.28	10.25	-16.98	1	8	0	101	393.476	5	↓ MOL2 SDF SMILES Flexibase

24569668

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.70	16.49	-14.89	1	7	0	89	454.559	6	↓ MOL2 SDF SMILES Flexibase

24569688

Analogs

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Popular Name: 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroi 2-[[4-amino-5-(trifluoromethyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	11.64	-17.09	3	8	0	115	461.473	6	↓ MOL2 SDF SMILES Flexibase

24569696

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-quinazolin-4-ylsulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.30	14.45	-16.97	1	6	0	84	439.544	5	↓ MOL2 SDF SMILES Flexibase

24569738

Analogs

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Popular Name: 2-(3-allyl-4-oxo-quinazolin-2-yl)sulfanyl-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide 2-(3-allyl-4-oxo-quinazolin-2-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	15.88	-18.83	1	7	0	93	495.608	7	↓ MOL2 SDF SMILES Flexibase

24569777

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acet N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	14.47	-17.92	1	7	0	88	428.521	5	↓ MOL2 SDF SMILES Flexibase

24569805

Analogs

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Popular Name: 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroi 2-[[4-amino-5-(4-methoxyphenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	13.48	-17.05	3	9	0	124	499.6	7	↓ MOL2 SDF SMILES Flexibase

24569826

Analogs

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Popular Name: 2-[(4-allyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2 2-[(4-allyl-5-cyclopropyl-1,2,4-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	16.09	-18.05	1	7	0	89	458.591	8	↓ MOL2 SDF SMILES Flexibase

24569899

Analogs

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Popular Name: 2-[[4-amino-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydro 2-[[4-amino-5-(2-methyl-3-furyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	13.31	-20.44	3	9	0	128	473.562	6	↓ MOL2 SDF SMILES Flexibase

24569913

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(m-tolyl)tetrazol-5-yl]sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	14.04	-14.79	1	8	0	101	469.574	6	↓ MOL2 SDF SMILES Flexibase

24569917

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(5-hydroxy-4-propyl-1,2,4-triazol-3-yl)sulfanyl N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	11.02	-19.03	2	8	0	109	436.541	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	10.23	-53.2	1	8	-1	112	435.533	7	↓ MOL2 SDF SMILES Flexibase

24569932

Analogs

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Popular Name: 2-(4-acetamidophenyl)sulfanyl-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide 2-(4-acetamidophenyl)sulfanyl-N-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	12.97	-24.21	2	6	0	87	444.56	6	↓ MOL2 SDF SMILES Flexibase

24569940

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	10.34	-12.92	1	6	0	84	395.513	5	↓ MOL2 SDF SMILES Flexibase

24569943

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(4-methylthiazol-2-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	11.76	-13.55	1	5	0	71	408.552	5	↓ MOL2 SDF SMILES Flexibase

24570009

Analogs

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Popular Name: 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl 2-[[4-(3-chlorophenyl)-1,2,4-tri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.56	17.07	-15.13	1	7	0	89	489.004	6	↓ MOL2 SDF SMILES Flexibase

24570061

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-ac N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	14.92	-14.68	1	8	0	101	483.601	6	↓ MOL2 SDF SMILES Flexibase

24570092

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-acetam N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.91	13.45	-15.72	1	8	0	101	473.537	6	↓ MOL2 SDF SMILES Flexibase

24570112

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sul N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	12.33	-18.34	2	7	0	96	450.593	7	↓ MOL2 SDF SMILES Flexibase

24570119

Analogs

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Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	14.7	-15.16	1	7	0	89	418.526	7	↓ MOL2 SDF SMILES Flexibase

24570163

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-[(5-methylamino-1,3,4-thiadiazol-2-yl)sulfanyl]a N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.28	10.34	-15.57	2	7	0	96	424.555	6	↓ MOL2 SDF SMILES Flexibase

24570219

Analogs

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Popular Name: 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)acetamide 2-(1-benzyltetrazol-5-yl)sulfany…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	14.16	-14.83	1	8	0	101	469.574	7	↓ MOL2 SDF SMILES Flexibase

24570248

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	13.01	-13.49	1	8	0	101	447.568	6	↓ MOL2 SDF SMILES Flexibase

24570252

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-isopropyltetrazol-5-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	11.64	-13.75	1	8	0	101	421.53	6	↓ MOL2 SDF SMILES Flexibase

24570256

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-ethyltetrazol-5-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	11.18	-14.66	1	8	0	101	407.503	6	↓ MOL2 SDF SMILES Flexibase

24570272

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	11.71	-14.45	1	8	0	101	419.514	6	↓ MOL2 SDF SMILES Flexibase

24570287

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-thieno[2,3-e]pyrimidin-4-ylsulfanyl-acetamide N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	13.57	-18.05	1	6	0	84	445.573	5	↓ MOL2 SDF SMILES Flexibase

24570301

Analogs

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Popular Name: N-(3-cyano-1-phenyl-4,5,6,7-tetrahydroindol-2-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ac N-(3-cyano-1-phenyl-4,5,6,7-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.80	14.24	-21.1	1	8	0	101	429.509	5	↓ MOL2 SDF SMILES Flexibase

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