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)	3.69	14.74	-43.1	1	6	1	55	463.002	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	12.3	-10.8	0	6	0	54	461.994	8	↓ MOL2 SDF SMILES Flexibase

22669208

Analogs

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Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl 2-[[4-(4-chlorophenyl)-5-[(1S)-1…

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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)	3.69	14.72	-43.27	1	6	1	55	463.002	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	12.31	-10.81	0	6	0	54	461.994	8	↓ MOL2 SDF SMILES Flexibase

12538661

Analogs

25381883
4500991

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Popular Name: N-[(4-fluoro-3-methyl-phenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-[(4-fluoro-3-methyl-phenyl)met…

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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)	2.70	10.99	-12.51	1	5	0	60	356.426	6	↓ MOL2 SDF SMILES Flexibase

22700435

Analogs

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Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1R)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxypheny 2-[[4-(4-chlorophenyl)-5-[(1R)-1…

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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)	3.34	11.72	-44.38	2	7	1	73	461.011	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.28	-12.23	1	7	0	72	460.003	9	↓ MOL2 SDF SMILES Flexibase

22700437

Analogs

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Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxypheny 2-[[4-(4-chlorophenyl)-5-[(1S)-1…

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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)	3.34	11.73	-42.66	2	7	1	73	461.011	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.31	-12.65	1	7	0	72	460.003	9	↓ MOL2 SDF SMILES Flexibase

22700443

Analogs

9102835
9102840

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Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1R)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(p-toly 2-[[4-(4-chlorophenyl)-5-[(1R)-1…

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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	14.95	-42.94	1	6	1	55	459.039	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	12.45	-11.95	0	6	0	54	458.031	8	↓ MOL2 SDF SMILES Flexibase

22700445

Analogs

9102835
9102840

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Popular Name: 2-[[4-(4-chlorophenyl)-5-[(1S)-1-dimethylaminoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(p-toly 2-[[4-(4-chlorophenyl)-5-[(1S)-1…

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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	14.97	-41.36	1	6	1	55	459.039	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	12.48	-12.14	0	6	0	54	458.031	8	↓ MOL2 SDF SMILES Flexibase

13266532

Analogs

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Popular Name: 4-[[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoic 4-[[[2-[[4-(3-methoxyphenyl)-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)	2.31	9.22	-58.77	1	8	-1	109	397.436	8	↓ MOL2 SDF SMILES Flexibase

13266539

Analogs

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Popular Name: 4-[[[2-[[4-(3-chloro-4-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoic 4-[[[2-[[4-(3-chloro-4-methyl-ph…

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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)	3.33	11.02	-58.81	1	7	-1	100	415.882	7	↓ MOL2 SDF SMILES Flexibase

13266549

Analogs

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Popular Name: 4-[[[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoic 4-[[[2-[[4-(2-fluorophenyl)-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)	2.40	10.12	-60.95	1	7	-1	100	385.4	7	↓ MOL2 SDF SMILES Flexibase

13266797

Analogs

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Popular Name: 2-methoxy-5-[[[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoic 2-methoxy-5-[[[2-[[4-(3-methoxyp…

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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)	2.38	9.29	-66.41	1	9	-1	118	427.462	9	↓ MOL2 SDF SMILES Flexibase

13266798

Analogs

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Popular Name: 5-[[[2-[[4-(3-chloro-4-methyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]-2-methoxy-ben 5-[[[2-[[4-(3-chloro-4-methyl-ph…

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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)	3.40	11.1	-66.03	1	8	-1	109	445.908	8	↓ MOL2 SDF SMILES Flexibase

13266800

Analogs

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Popular Name: 5-[[[2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]-2-methoxy-benzoic 5-[[[2-[[4-(2-fluorophenyl)-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)	2.46	10.2	-69.1	1	8	-1	109	415.426	8	↓ MOL2 SDF SMILES Flexibase

57929918

Analogs

6622005

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Popular Name: N-[(2-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(2-fluorophenyl)methyl]-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)	2.33	9.6	-13.91	1	6	0	69	372.425	7	↓ MOL2 SDF SMILES Flexibase

4890454

Analogs

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Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(3,4-dimethoxyphenyl)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)	2.13	9.69	-17.81	1	7	0	78	402.451	8	↓ MOL2 SDF SMILES Flexibase

4890643

Analogs

4890647

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Popular Name: 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide 2-[[4-(2-fluorophenyl)-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)	2.90	10.47	-15.2	1	6	0	69	386.452	7	↓ MOL2 SDF SMILES Flexibase

4890647

Analogs

4890643

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Popular Name: 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide 2-[[4-(2-fluorophenyl)-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)	2.90	10.48	-14.98	1	6	0	69	386.452	7	↓ MOL2 SDF SMILES Flexibase

4890876

Analogs

4890879
4890881
4890883

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide N-[1-(4-fluorophenyl)ethyl]-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)	3.57	12.09	-14.64	1	5	0	60	388.443	6	↓ MOL2 SDF SMILES Flexibase

4890879

Analogs

4890881
4890883
4890876

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide N-[1-(4-fluorophenyl)ethyl]-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)	3.57	12.09	-14.47	1	5	0	60	388.443	6	↓ MOL2 SDF SMILES Flexibase

4890881

Analogs

4890883
4890876
4890879

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide N-[1-(4-fluorophenyl)ethyl]-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)	3.57	12.1	-14.77	1	5	0	60	388.443	6	↓ MOL2 SDF SMILES Flexibase

4890883

Analogs

4890876
4890879
4890881

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Popular Name: N-[1-(4-fluorophenyl)ethyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide N-[1-(4-fluorophenyl)ethyl]-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)	3.57	12.09	-14.79	1	5	0	60	388.443	6	↓ MOL2 SDF SMILES Flexibase

4890914

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(4-chlorophenyl)methyl]-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)	3.16	11.02	-14.33	1	5	0	60	376.844	6	↓ MOL2 SDF SMILES Flexibase

4890963

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[(2-chlorophenyl)methyl]-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)	3.11	10.91	-14.97	1	5	0	60	376.844	6	↓ MOL2 SDF SMILES Flexibase

4891038

Analogs

4891041
8401639
8401651

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Popular Name: 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide 2-[[4-(2-fluorophenyl)-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)	3.04	11.34	-14.44	1	5	0	60	356.426	6	↓ MOL2 SDF SMILES Flexibase

4891041

Analogs

8401639
8401651
4891038

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Popular Name: 2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide 2-[[4-(2-fluorophenyl)-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)	3.04	11.33	-14.38	1	5	0	60	356.426	6	↓ MOL2 SDF SMILES Flexibase

69055505

Analogs

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Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl N-[(1S)-1-(2,4-dichlorophenyl)et…

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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)	5.34	13.59	-13.23	1	5	0	60	449.407	6	↓ MOL2 SDF SMILES Flexibase

69055506

Analogs

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Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl N-[(1R)-1-(2,4-dichlorophenyl)et…

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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)	5.34	13.55	-13.15	1	5	0	60	449.407	6	↓ MOL2 SDF SMILES Flexibase

69119338

Analogs

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Popular Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1S)-1-(3-chlorophenyl)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)	3.51	10.89	-13.4	1	6	0	69	416.934	7	↓ MOL2 SDF SMILES Flexibase

69119343

Analogs

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Popular Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1R)-1-(3-chlorophenyl)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)	3.51	10.89	-13.39	1	6	0	69	416.934	7	↓ MOL2 SDF SMILES Flexibase

69119803

Analogs

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Popular Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1S)-1-(3-chlorophenyl)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	13.11	-13.05	1	5	0	60	414.962	6	↓ MOL2 SDF SMILES Flexibase

69119807

Analogs

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Popular Name: N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1R)-1-(3-chlorophenyl)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	13.11	-13.03	1	5	0	60	414.962	6	↓ MOL2 SDF SMILES Flexibase

69161769

Analogs

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1S)-1-(4-chlorophenyl)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)	3.54	10.9	-12.92	1	6	0	69	416.934	7	↓ MOL2 SDF SMILES Flexibase

69161770

Analogs

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Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetam N-[(1R)-1-(4-chlorophenyl)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)	3.54	10.9	-12.9	1	6	0	69	416.934	7	↓ MOL2 SDF SMILES Flexibase

69161845

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Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1S)-1-(4-chlorophenyl)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)	4.73	13.12	-12.54	1	5	0	60	414.962	6	↓ MOL2 SDF SMILES Flexibase

69161846

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ace N-[(1R)-1-(4-chlorophenyl)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)	4.73	13.12	-12.53	1	5	0	60	414.962	6	↓ MOL2 SDF SMILES Flexibase

69188387

Analogs

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Popular Name: N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl N-[(1S)-1-(3,4-dichlorophenyl)et…

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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)	5.34	13.57	-13.47	1	5	0	60	449.407	6	↓ MOL2 SDF SMILES Flexibase

69188390

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl N-[(1R)-1-(3,4-dichlorophenyl)et…

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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)	5.34	13.57	-13.47	1	5	0	60	449.407	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11445
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 = 11445 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11445&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": "11445"        

    });
</script>

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