ZINC 12

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ZINC Item

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41632727

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexanecarbonitrile (1R,2R,4R)-2-[(5-methyl-4H-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)	3.20	8.17	-8.5	1	4	0	65	264.398	4	↓ MOL2 SDF SMILES Flexibase

41632729

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexanecarbonitrile (1R,2R,4S)-2-[(5-methyl-4H-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)	3.20	7.92	-7.94	1	4	0	65	264.398	4	↓ MOL2 SDF SMILES Flexibase

41632731

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexanecarbonitrile (1S,2R,4R)-2-[(5-methyl-4H-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)	3.20	8.33	-9.1	1	4	0	65	264.398	4	↓ MOL2 SDF SMILES Flexibase

41632733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexanecarbonitrile (1S,2R,4S)-2-[(5-methyl-4H-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)	3.20	8.09	-9.18	1	4	0	65	264.398	4	↓ MOL2 SDF SMILES Flexibase

41632743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2R,4R)-4-ethyl-2-[(5-methyl-…

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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	7.41	-8.46	1	4	0	65	250.371	3	↓ MOL2 SDF SMILES Flexibase

41632745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2R,4S)-4-ethyl-2-[(5-methyl-…

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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	7.16	-7.9	1	4	0	65	250.371	3	↓ MOL2 SDF SMILES Flexibase

41632747

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1S,2R,4R)-4-ethyl-2-[(5-methyl-…

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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	7.57	-9.07	1	4	0	65	250.371	3	↓ MOL2 SDF SMILES Flexibase

41632749

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1S,2R,4S)-4-ethyl-2-[(5-methyl-…

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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	7.32	-9.16	1	4	0	65	250.371	3	↓ MOL2 SDF SMILES Flexibase

41632751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitril (1R,2R,4R)-4-(1,1-dimethylpropyl…

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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)	3.62	8.65	-8.29	1	4	0	65	292.452	4	↓ MOL2 SDF SMILES Flexibase

41632753

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitril (1R,2R,4S)-4-(1,1-dimethylpropyl…

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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)	3.62	8.64	-9.74	1	4	0	65	292.452	4	↓ MOL2 SDF SMILES Flexibase

41632755

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4R)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitril (1S,2R,4R)-4-(1,1-dimethylpropyl…

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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)	3.62	8.8	-9.02	1	4	0	65	292.452	4	↓ MOL2 SDF SMILES Flexibase

41632757

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R,4S)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitril (1S,2R,4S)-4-(1,1-dimethylpropyl…

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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)	3.62	8.56	-7.41	1	4	0	65	292.452	4	↓ MOL2 SDF SMILES Flexibase

41632759

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4R)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2R,4R)-4-tert-butyl-2-[(5-me…

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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	8.16	-8.3	1	4	0	65	278.425	3	↓ MOL2 SDF SMILES Flexibase

41632761

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4R)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2S,4R)-4-tert-butyl-2-[(5-me…

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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	8.07	-7.42	1	4	0	65	278.425	3	↓ MOL2 SDF SMILES Flexibase

41632763

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R,4S)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2R,4S)-4-tert-butyl-2-[(5-me…

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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	8.15	-9.71	1	4	0	65	278.425	3	↓ MOL2 SDF SMILES Flexibase

41632765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S,4S)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexanecarbonitrile (1R,2S,4S)-4-tert-butyl-2-[(5-me…

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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	8.31	-8.99	1	4	0	65	278.425	3	↓ MOL2 SDF SMILES Flexibase

41632920

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2R,4R)-4-tert-butyl-2-[(5-m…

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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)	2.31	5.88	-53.65	4	4	1	69	283.465	4	↓ MOL2 SDF SMILES Flexibase

41632922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,4R)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2S,4R)-4-tert-butyl-2-[(5-m…

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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)	2.31	5.8	-55.18	4	4	1	69	283.465	4	↓ MOL2 SDF SMILES Flexibase

41632924

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2R,4S)-4-tert-butyl-2-[(5-m…

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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)	2.31	5.96	-53.08	4	4	1	69	283.465	4	↓ MOL2 SDF SMILES Flexibase

41632926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S,4S)-4-tert-butyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2S,4S)-4-tert-butyl-2-[(5-m…

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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)	2.31	6.12	-52.21	4	4	1	69	283.465	4	↓ MOL2 SDF SMILES Flexibase

41632928

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamin [(1R,2R,4R)-4-(1,1-dimethylpropy…

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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)	2.64	6.37	-53.75	4	4	1	69	297.492	5	↓ MOL2 SDF SMILES Flexibase

41632930

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamin [(1R,2R,4S)-4-(1,1-dimethylpropy…

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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)	2.64	6.45	-53.02	4	4	1	69	297.492	5	↓ MOL2 SDF SMILES Flexibase

41632932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamin [(1S,2R,4R)-4-(1,1-dimethylpropy…

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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)	2.64	6.62	-52.16	4	4	1	69	297.492	5	↓ MOL2 SDF SMILES Flexibase

41632934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-(1,1-dimethylpropyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamin [(1S,2R,4S)-4-(1,1-dimethylpropy…

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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)	2.64	6.29	-55.28	4	4	1	69	297.492	5	↓ MOL2 SDF SMILES Flexibase

41632935

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2R,4R)-4-ethyl-2-[(5-methyl…

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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)	1.66	5.13	-52.93	4	4	1	69	255.411	4	↓ MOL2 SDF SMILES Flexibase

41632937

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1R,2R,4S)-4-ethyl-2-[(5-methyl…

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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)	1.66	5.22	-52.89	4	4	1	69	255.411	4	↓ MOL2 SDF SMILES Flexibase

41632939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1S,2R,4R)-4-ethyl-2-[(5-methyl…

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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)	1.66	5.39	-52.12	4	4	1	69	255.411	4	↓ MOL2 SDF SMILES Flexibase

41632941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4S)-4-ethyl-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]methanamine [(1S,2R,4S)-4-ethyl-2-[(5-methyl…

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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)	1.66	5.14	-52.43	4	4	1	69	255.411	4	↓ MOL2 SDF SMILES Flexibase

41632943

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4R)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexyl]methanamine [(1R,2R,4R)-2-[(5-methyl-4H-1,2,…

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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)	2.22	5.89	-53.09	4	4	1	69	269.438	5	↓ MOL2 SDF SMILES Flexibase

41632945

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R,4S)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexyl]methanamine [(1R,2R,4S)-2-[(5-methyl-4H-1,2,…

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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)	2.22	5.97	-52.93	4	4	1	69	269.438	5	↓ MOL2 SDF SMILES Flexibase

41632947

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R,4R)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexyl]methanamine [(1S,2R,4R)-2-[(5-methyl-4H-1,2,…

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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)	2.22	6.14	-52.21	4	4	1	69	269.438	5	↓ MOL2 SDF SMILES Flexibase

41632949

Analogs

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Popular Name: [(1S,2R,4S)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-4-propyl-cyclohexyl]methanamine [(1S,2R,4S)-2-[(5-methyl-4H-1,2,…

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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)	2.22	5.9	-52.62	4	4	1	69	269.438	5	↓ MOL2 SDF SMILES Flexibase

37491031

Analogs

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Popular Name: (1S,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexanol (1S,2R)-2-(1H-1,2,4-triazol-5-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)	1.07	3.23	-6.12	2	4	0	62	199.279	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.87	-42.57	1	4	-1	60	198.271	2	↓ MOL2 SDF SMILES Flexibase

37491032

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexanol (1S,2S)-2-(1H-1,2,4-triazol-5-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)	1.07	3.09	-6.33	2	4	0	62	199.279	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.73	-43.36	1	4	-1	60	198.271	2	↓ MOL2 SDF SMILES Flexibase

37491033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexanol (1R,2R)-2-(1H-1,2,4-triazol-5-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)	1.07	3.09	-6.36	2	4	0	62	199.279	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.73	-43.37	1	4	-1	60	198.271	2	↓ MOL2 SDF SMILES Flexibase

37491034

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexanol (1R,2S)-2-(1H-1,2,4-triazol-5-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)	1.07	3.23	-6.12	2	4	0	62	199.279	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	2.87	-42.58	1	4	-1	60	198.271	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 557240
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 557240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=557240&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "557240"        

    });
</script>

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