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ZINC Item

Suppliers, Protomers, & Similar Substances

22659636

Analogs

33727854
21731901
21731906

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[4-(3,4-dimethylphenyl)-5-…

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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)	3.66	10.96	-22.26	2	7	0	94	449.58	6	↓ MOL2 SDF SMILES Flexibase

22659647

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[4-(4-fluorophenyl)-5-phen…

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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)	2.79	9.66	-21.02	2	7	0	94	439.516	6	↓ MOL2 SDF SMILES Flexibase

22660263

Analogs

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Popular Name: 1-[2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(4-methoxyphenyl)-4-phe…

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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)	2.68	8.94	-22.53	2	8	0	103	451.552	7	↓ MOL2 SDF SMILES Flexibase

22660734

Analogs

23351276
23351280

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-fluorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(2-fluorophenyl)-4-(p-t…

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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)	3.19	10.48	-24.78	2	7	0	94	453.543	6	↓ MOL2 SDF SMILES Flexibase

22660807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(4-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(4-methoxyphenyl)-4-(p-…

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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)	3.13	9.57	-22.51	2	8	0	103	465.579	7	↓ MOL2 SDF SMILES Flexibase

22667384

Analogs

34828327
6346690

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-phenyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-phenyl-4-(p-tolyl)-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)	3.07	10.25	-22.25	2	7	0	94	435.553	6	↓ MOL2 SDF SMILES Flexibase

22667394

Analogs

21576020
21731901
21731906

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(4-chlorophenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(4-chlorophenyl)-4-(p-t…

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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)	3.75	10.77	-20.5	2	7	0	94	469.998	6	↓ MOL2 SDF SMILES Flexibase

22667473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-methoxyphenyl)-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(2-methoxyphenyl)-4-(p-…

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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)	3.08	9.82	-25	2	8	0	103	465.579	7	↓ MOL2 SDF SMILES Flexibase

22667479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carbox 1-[2-[[4-(4-chlorophenyl)-5-(2-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)	3.31	9.68	-23.38	2	8	0	103	485.997	7	↓ MOL2 SDF SMILES Flexibase

22667482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carbo 1-[2-[[5-(2-methoxyphenyl)-4-(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)	2.69	8.47	-24.98	2	9	0	113	481.578	8	↓ MOL2 SDF SMILES Flexibase

22667602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxamide 1-[2-[[5-(3-methoxyphenyl)-4-phe…

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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)	2.66	8.95	-23.2	2	8	0	103	451.552	7	↓ MOL2 SDF SMILES Flexibase

12536592

Analogs

12536593

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.71	15.58	-20.84	0	8	0	87	494.617	9	↓ MOL2 SDF SMILES Flexibase

12536593

Analogs

12536592

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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)	4.71	15.57	-21.01	0	8	0	87	494.617	9	↓ MOL2 SDF SMILES Flexibase

36640610

Analogs

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Popular Name: methyl 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)	4.32	14.5	-19.83	0	7	0	77	468.554	7	↓ MOL2 SDF SMILES Flexibase

36640643

Analogs

33769713
10007971
34829490

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Popular Name: methyl 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)	4.26	13.59	-17.1	0	8	0	87	480.59	8	↓ MOL2 SDF SMILES Flexibase

13253756

Analogs

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Popular Name: (3R)-1-[2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine- (3R)-1-[2-[[5-(2-chlorophenyl)-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)	5.02	14.76	-60.05	0	7	-1	91	484.001	6	↓ MOL2 SDF SMILES Flexibase

13253758

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine- (3S)-1-[2-[[5-(2-chlorophenyl)-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)	5.02	14.75	-60.16	0	7	-1	91	484.001	6	↓ MOL2 SDF SMILES Flexibase

13253760

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-car 1-[2-[[5-(2-chlorophenyl)-4-(2,5…

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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)	5.02	14.75	-58.46	0	7	-1	91	484.001	6	↓ MOL2 SDF SMILES Flexibase

13253764

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine- (2R)-1-[2-[[5-(2-chlorophenyl)-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)	3.68	15.78	-70.52	0	7	-1	91	484.001	6	↓ MOL2 SDF SMILES Flexibase

13253767

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine- (2S)-1-[2-[[5-(2-chlorophenyl)-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)	3.68	15.72	-70.22	0	7	-1	91	484.001	6	↓ MOL2 SDF SMILES Flexibase

13253875

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyli (3R)-1-[2-[[4-(4-ethoxyphenyl)-5…

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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)	4.00	13.47	-58.53	0	8	-1	100	479.582	8	↓ MOL2 SDF SMILES Flexibase

13253877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyli (3S)-1-[2-[[4-(4-ethoxyphenyl)-5…

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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)	4.00	13.49	-58.61	0	8	-1	100	479.582	8	↓ MOL2 SDF SMILES Flexibase

13253879

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[4-(4-ethoxyphenyl)-5-(m-t…

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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)	4.00	13.53	-56.24	0	8	-1	100	479.582	8	↓ MOL2 SDF SMILES Flexibase

13253884

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyli (2R)-1-[2-[[4-(4-ethoxyphenyl)-5…

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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)	2.66	14.51	-68.91	0	8	-1	100	479.582	8	↓ MOL2 SDF SMILES Flexibase

13253887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[4-(4-ethoxyphenyl)-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyli (2S)-1-[2-[[4-(4-ethoxyphenyl)-5…

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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)	2.66	14.35	-66.82	0	8	-1	100	479.582	8	↓ MOL2 SDF SMILES Flexibase

13253946

Analogs

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Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[[5-(4-chlorophenyl)-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)	3.82	13.1	-56.85	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13253949

Analogs

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Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[[5-(4-chlorophenyl)-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)	3.82	13.1	-56.91	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13253951

Analogs

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Popular Name: 1-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-(4-chlorophenyl)-4-phen…

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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)	3.82	13.11	-54.63	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13253959

Analogs

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Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[[5-(4-chlorophenyl)-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)	2.48	13.97	-65.55	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13253962

Analogs

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Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[[5-(4-chlorophenyl)-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)	2.48	14.14	-66.7	0	7	-1	91	455.947	6	↓ MOL2 SDF SMILES Flexibase

13254127

Analogs

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Popular Name: (3R)-1-[2-[[5-(4-tert-butylphenyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carbo (3R)-1-[2-[[5-(4-tert-butylpheny…

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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)	5.46	15.7	-58.21	0	7	-1	91	491.637	7	↓ MOL2 SDF SMILES Flexibase

13254129

Analogs

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Popular Name: (3S)-1-[2-[[5-(4-tert-butylphenyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carbo (3S)-1-[2-[[5-(4-tert-butylpheny…

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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)	5.46	15.69	-58.2	0	7	-1	91	491.637	7	↓ MOL2 SDF SMILES Flexibase

13254132

Analogs

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Popular Name: 1-[2-[[5-(4-tert-butylphenyl)-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-(4-tert-butylphenyl)-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)	5.46	15.7	-56.33	0	7	-1	91	491.637	7	↓ MOL2 SDF SMILES Flexibase

13254148

Analogs

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Popular Name: (3R)-1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3R)-1-[2-[[5-(4-tert-butylpheny…

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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)	4.84	15.77	-56.21	0	7	-1	91	477.61	7	↓ MOL2 SDF SMILES Flexibase

13254149

Analogs

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Popular Name: (3S)-1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyl (3S)-1-[2-[[5-(4-tert-butylpheny…

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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)	4.84	15.82	-56.72	0	7	-1	91	477.61	7	↓ MOL2 SDF SMILES Flexibase

13254152

Analogs

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Popular Name: (2R)-1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2R)-1-[2-[[5-(4-tert-butylpheny…

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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)	3.51	16.96	-66.23	0	7	-1	91	477.61	7	↓ MOL2 SDF SMILES Flexibase

13254154

Analogs

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Popular Name: (2S)-1-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyl (2S)-1-[2-[[5-(4-tert-butylpheny…

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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)	3.51	16.89	-65.95	0	7	-1	91	477.61	7	↓ MOL2 SDF SMILES Flexibase

13255183

Analogs

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Popular Name: (3R)-1-[2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyli (3R)-1-[2-[[5-(4-chlorophenyl)-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)	4.45	13.77	-56.78	0	7	-1	91	469.974	6	↓ MOL2 SDF SMILES Flexibase

13255185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxyli (3S)-1-[2-[[5-(4-chlorophenyl)-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)	4.45	13.81	-56.7	0	7	-1	91	469.974	6	↓ MOL2 SDF SMILES Flexibase

13255187

Analogs

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Popular Name: 1-[2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[[5-(4-chlorophenyl)-4-(m-t…

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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)	4.45	13.8	-54.4	0	7	-1	91	469.974	6	↓ MOL2 SDF SMILES Flexibase

13255191

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyli (2R)-1-[2-[[5-(4-chlorophenyl)-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)	3.12	14.81	-66.74	0	7	-1	91	469.974	6	↓ MOL2 SDF SMILES Flexibase

13255194

Analogs

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Popular Name: (2S)-1-[2-[[5-(4-chlorophenyl)-4-(m-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-carboxyli (2S)-1-[2-[[5-(4-chlorophenyl)-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)	3.12	14.66	-65.82	0	7	-1	91	469.974	6	↓ MOL2 SDF SMILES Flexibase

13255970

Analogs

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Popular Name: (3R)-1-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3R)-1-[2-[[5-(2-chlorophenyl)-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)	4.10	13.42	-63.47	0	7	-1	91	473.937	6	↓ MOL2 SDF SMILES Flexibase

13255973

Analogs

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Popular Name: (3S)-1-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-ca (3S)-1-[2-[[5-(2-chlorophenyl)-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)	4.10	13.43	-63.26	0	7	-1	91	473.937	6	↓ MOL2 SDF SMILES Flexibase

13255975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxy 1-[2-[[5-(2-chlorophenyl)-4-(2-f…

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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)	4.10	13.29	-61.29	0	7	-1	91	473.937	6	↓ MOL2 SDF SMILES Flexibase

13255981

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2S)-1-[2-[[5-(2-chlorophenyl)-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)	2.76	14.39	-73.44	0	7	-1	91	473.937	6	↓ MOL2 SDF SMILES Flexibase

13255983

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-ca (2R)-1-[2-[[5-(2-chlorophenyl)-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)	2.76	14.46	-73.49	0	7	-1	91	473.937	6	↓ MOL2 SDF SMILES Flexibase

13255993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3R)-1-[2-[[5-(2-chlorophenyl)-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)	3.82	12.53	-59.88	0	8	-1	100	485.973	7	↓ MOL2 SDF SMILES Flexibase

13255995

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-c (3S)-1-[2-[[5-(2-chlorophenyl)-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)	3.82	12.54	-59.85	0	8	-1	100	485.973	7	↓ MOL2 SDF SMILES Flexibase

13256001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-2-c (2R)-1-[2-[[5-(2-chlorophenyl)-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)	2.49	13.39	-68.87	0	8	-1	100	485.973	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 97971
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 = 97971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=97971&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": "97971"        

    });
</script>

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