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ZINC Item

Suppliers, Protomers, & Similar Substances

39763709

Analogs

5022878

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[5-[(2-methoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophen (2S)-2-[[5-[(2-methoxy-4-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)	3.80	11.81	-23.22	1	10	0	124	471.539	10	↓ MOL2 SDF SMILES Flexibase

39763712

Analogs

5022878

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[5-[(2-methoxy-4-methyl-phenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophen (2R)-2-[[5-[(2-methoxy-4-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)	3.80	11.83	-20.74	1	10	0	124	471.539	10	↓ MOL2 SDF SMILES Flexibase

39763780

Analogs

9699290

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]acetam N-(4-acetylphenyl)-2-[[5-[(2,4-d…

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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)	4.78	12.82	-16.48	1	7	0	86	466.607	10	↓ MOL2 SDF SMILES Flexibase

39763856

Analogs

5478580
793892
2881357

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-cyanophenyl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(4-cyanophenyl)-2-[[4-ethyl-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)	3.07	10.5	-17.2	1	7	0	93	393.472	8	↓ MOL2 SDF SMILES Flexibase

39763910

Analogs

687652

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propanamide (2R)-2-[[4-methyl-5-[(1R)-1-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)	4.06	11.24	-15.52	1	6	0	69	396.516	7	↓ MOL2 SDF SMILES Flexibase

39763911

Analogs

687652

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-methyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propanamide (2S)-2-[[4-methyl-5-[(1R)-1-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)	4.06	11.22	-15.41	1	6	0	69	396.516	7	↓ MOL2 SDF SMILES Flexibase

39763912

Analogs

687652

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propanamide (2R)-2-[[4-methyl-5-[(1S)-1-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)	4.06	11.3	-15.61	1	6	0	69	396.516	7	↓ MOL2 SDF SMILES Flexibase

39763913

Analogs

687652

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)propanamide (2S)-2-[[4-methyl-5-[(1S)-1-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)	4.06	11.29	-15.61	1	6	0	69	396.516	7	↓ MOL2 SDF SMILES Flexibase

6878247

Analogs

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)	3.85	13.24	-17.58	0	9	0	96	484.578	13	↓ MOL2 SDF SMILES Flexibase

6878331

Analogs

39762743
39767567

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitro-phenyl)-ac 2-[[4-ethyl-5-[(4-methoxyphenoxy…

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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)	3.71	1.2	-22.04	1	10	0	124	457.512	10	↓ MOL2 SDF SMILES Flexibase

6878339

Analogs

39749075
39749722
39758739
39759856
39760912

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamid N-(3,4-dimethylphenyl)-2-[[4-eth…

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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)	4.20	0.72	-15.31	1	7	0	78	426.542	9	↓ MOL2 SDF SMILES Flexibase

6878354

Analogs

39757107
39759238
39760822
687572

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)	3.92	1.21	-17.74	1	9	0	104	470.551	12	↓ MOL2 SDF SMILES Flexibase

6878355

Analogs

39757107
39759238
39760822
687572

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)	3.89	1.25	-19.02	1	9	0	104	470.551	12	↓ MOL2 SDF SMILES Flexibase

6878363

Analogs

39741838
39753548
39760022
39761624

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide 2-[[5-[(4-bromophenoxy)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)	4.18	-0.62	-15.42	1	7	0	78	477.384	9	↓ MOL2 SDF SMILES Flexibase

6878364

Analogs

39742727
39751543
39755467
39757768
39761729

Draw Identity 99% 90% 80% 70%

Popular Name: 2-({4-ethyl-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-methoxyphenyl)acetamide 2-({4-ethyl-5-[(4-methoxyphenoxy…

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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)	3.43	0.14	-16.75	1	8	0	87	428.514	10	↓ MOL2 SDF SMILES Flexibase

6878365

Analogs

39742727
39745124
39745126
39755467
39762842

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide 2-[[4-ethyl-5-[(2-methoxyphenoxy…

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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)	2.98	0.46	-18.5	1	8	0	87	428.514	10	↓ MOL2 SDF SMILES Flexibase

6878369

Analogs

39742727
39755467
39757768
39761729
39762842

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethoxyphenyl)-2-({4-ethyl-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide N-(4-ethoxyphenyl)-2-({4-ethyl-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)	3.80	0.16	-16.59	1	8	0	87	442.541	11	↓ MOL2 SDF SMILES Flexibase

6878377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-{4-nitrophenyl}acetamide 2-({5-[(4-chlorophenoxy)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)	3.95	0.51	-17.79	1	9	0	114	447.904	9	↓ MOL2 SDF SMILES Flexibase

6878378

Analogs

39748844
39752706
39762444
39762851
39763055

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-acetamide 2-[[4-ethyl-5-[(4-methoxyphenoxy…

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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	0.66	-19	1	10	0	124	443.485	10	↓ MOL2 SDF SMILES Flexibase

6878385

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitro-phenyl)-ace 2-[[5-[(4-chlorophenoxy)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)	4.33	1.08	-17.03	1	9	0	114	461.931	9	↓ MOL2 SDF SMILES Flexibase

6878395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitro-phenyl)-a 2-[[4-ethyl-5-[(4-methoxyphenoxy…

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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	0.8	-16.76	1	11	0	133	473.511	11	↓ MOL2 SDF SMILES Flexibase

6878399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitro-phenyl)-a 2-[[4-ethyl-5-[(4-methoxyphenoxy…

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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	1.09	-16.65	1	11	0	133	473.511	11	↓ MOL2 SDF SMILES Flexibase

6878410

Analogs

Draw Identity 99% 90% 80% 70%

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)	4.14	1.13	-20.87	1	8	0	95	460.943	10	↓ MOL2 SDF SMILES Flexibase

6878411

Analogs

39743900
39750280
39759415
39759697
39765936

Draw Identity 99% 90% 80% 70%

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)	3.46	1.28	-21.03	1	8	0	95	426.498	10	↓ MOL2 SDF SMILES Flexibase

6878412

Analogs

39743900
39750280
39759415
39766337

Draw Identity 99% 90% 80% 70%

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)	3.86	1.68	-20.86	1	8	0	95	440.525	10	↓ MOL2 SDF SMILES Flexibase

6878416

Analogs

39759697
39765936

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)	3.45	1.56	-23.77	1	9	0	104	470.551	12	↓ MOL2 SDF SMILES Flexibase

6878422

Analogs

39762368
39967458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(m-tolyl)acetamide 2-[[5-[(4-bromophenoxy)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)	4.55	-0.31	-13.97	1	6	0	69	461.385	8	↓ MOL2 SDF SMILES Flexibase

6878425

Analogs

39753948
39972429

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-2-({4-ethyl-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide N-(3-chlorophenyl)-2-({4-ethyl-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)	4.02	-0.02	-16.42	1	7	0	78	432.933	9	↓ MOL2 SDF SMILES Flexibase

6878431

Analogs

39755509
39761823
39762487

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ace N-(3-chloro-2-methyl-phenyl)-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)	4.75	0.96	-13.1	1	6	0	69	430.961	8	↓ MOL2 SDF SMILES Flexibase

6878442

Analogs

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)	4.44	1.97	-14.91	1	8	0	95	454.552	11	↓ MOL2 SDF SMILES Flexibase

6878443

Analogs

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)	4.42	1.97	-15.07	1	8	0	95	454.552	11	↓ MOL2 SDF SMILES Flexibase

6878446

Analogs

39750501
39972706

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide 2-[[5-[(4-bromophenoxy)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)	4.52	-0.08	-13.89	1	6	0	69	461.385	8	↓ MOL2 SDF SMILES Flexibase

6878528

Analogs

39763100
39763101

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide 2-[[5-[(4-chlorophenoxy)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)	4.31	0.8	-17.14	1	9	0	114	461.931	9	↓ MOL2 SDF SMILES Flexibase

6878546

Analogs

39763100
39763101

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)-propanamide 2-[[5-[(4-chlorophenoxy)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)	4.31	0.79	-17.1	1	9	0	114	461.931	9	↓ MOL2 SDF SMILES Flexibase

19988411

Analogs

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Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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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)	4.59	11.54	-15.45	1	6	0	69	428.533	9	↓ MOL2 SDF SMILES Flexibase

19988415

Analogs

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Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-acetamide 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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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)	4.59	11.5	-15.14	1	6	0	69	428.533	9	↓ MOL2 SDF SMILES Flexibase

19988419

Analogs

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Popular Name: N-(2-bromophenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]aceta N-(2-bromophenyl)-2-[[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)	5.35	12.28	-13.64	1	6	0	69	507.429	9	↓ MOL2 SDF SMILES Flexibase

19988423

Analogs

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Popular Name: N-(2-bromophenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]aceta N-(2-bromophenyl)-2-[[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)	5.35	12.27	-13.94	1	6	0	69	507.429	9	↓ MOL2 SDF SMILES Flexibase

19988450

Analogs

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Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acet 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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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	11.51	-17.37	1	6	0	69	446.523	9	↓ MOL2 SDF SMILES Flexibase

19988455

Analogs

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Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acet 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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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	11.82	-17.32	1	6	0	69	446.523	9	↓ MOL2 SDF SMILES Flexibase

19988467

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl N-(2,4-dimethoxyphenyl)-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)	4.63	10.25	-15.74	1	8	0	88	488.585	11	↓ MOL2 SDF SMILES Flexibase

19988471

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl N-(2,4-dimethoxyphenyl)-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)	4.63	10.19	-15.9	1	8	0	88	488.585	11	↓ MOL2 SDF SMILES Flexibase

19988475

Analogs

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Popular Name: N-(2-fluoro-5-nitro-phenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulf N-(2-fluoro-5-nitro-phenyl)-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)	4.64	12.38	-18.14	1	9	0	115	491.52	10	↓ MOL2 SDF SMILES Flexibase

19988479

Analogs

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Popular Name: N-(2-fluoro-5-nitro-phenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulf N-(2-fluoro-5-nitro-phenyl)-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)	4.64	12.32	-18.12	1	9	0	115	491.52	10	↓ MOL2 SDF SMILES Flexibase

19988483

Analogs

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Popular Name: N-(3,4-dimethylphenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl] N-(3,4-dimethylphenyl)-2-[[5-[(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)	5.41	13.01	-16.52	1	6	0	69	456.587	9	↓ MOL2 SDF SMILES Flexibase

19988487

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethylphenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl] N-(3,4-dimethylphenyl)-2-[[5-[(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)	5.41	12.95	-16.55	1	6	0	69	456.587	9	↓ MOL2 SDF SMILES Flexibase

19988491

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sul N-(3-chloro-4-fluoro-phenyl)-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)	5.36	12.03	-17.3	1	6	0	69	480.968	9	↓ MOL2 SDF SMILES Flexibase

19988496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sul N-(3-chloro-4-fluoro-phenyl)-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)	5.36	12.32	-17.3	1	6	0	69	480.968	9	↓ MOL2 SDF SMILES Flexibase

19988500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl) 2-[[5-[(1R)-1-(4-fluorophenoxy)e…

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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	12.55	-17.61	1	6	0	69	496.53	10	↓ MOL2 SDF SMILES Flexibase

19988504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl) 2-[[5-[(1S)-1-(4-fluorophenoxy)e…

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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	12.51	-17.31	1	6	0	69	496.53	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 1113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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