ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13008237

Analogs

13008239

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-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)	0.93	3.93	-16.74	2	7	0	108	321.358	7	↓ MOL2 SDF SMILES Flexibase

13008239

Analogs

13008237

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-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)	0.93	3.97	-16.89	2	7	0	108	321.358	7	↓ MOL2 SDF SMILES Flexibase

23004367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(isopropylamino)-2-oxo-ethyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide N-[2-(isopropylamino)-2-oxo-ethy…

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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)	1.52	3.38	-15.14	2	7	0	97	348.428	7	↓ MOL2 SDF SMILES Flexibase

23038255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-ethylpropyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide N-(1-ethylpropyl)-2-[(3-methyl-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)	2.94	6.49	-14.38	1	5	0	68	319.43	7	↓ MOL2 SDF SMILES Flexibase

69705558

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole 5-[(2,6-dichlorophenyl)sulfanylm…

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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)	3.49	5.54	-7.82	0	4	0	48	319.213	6	↓ MOL2 SDF SMILES Flexibase

69705615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-(3-chlorophenyl)sulfanylethyl]-3-methyl-1,2,4-oxadiazole 5-[(1R)-1-(3-chlorophenyl)sulfan…

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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)	3.06	5.91	-7.13	0	3	0	39	254.742	3	↓ MOL2 SDF SMILES Flexibase

69705618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-(3-chlorophenyl)sulfanylethyl]-3-methyl-1,2,4-oxadiazole 5-[(1S)-1-(3-chlorophenyl)sulfan…

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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)	3.06	5.92	-7.12	0	3	0	39	254.742	3	↓ MOL2 SDF SMILES Flexibase

65593474

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1R)-1-(4-methoxyphenyl)sulfanylethyl]-3-methyl-1,2,4-oxadiazole 5-[(1R)-1-(4-methoxyphenyl)sulfa…

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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)	2.47	4.69	-8.29	0	4	0	48	250.323	4	↓ MOL2 SDF SMILES Flexibase

65593476

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(1S)-1-(4-methoxyphenyl)sulfanylethyl]-3-methyl-1,2,4-oxadiazole 5-[(1S)-1-(4-methoxyphenyl)sulfa…

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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)	2.47	4.7	-8.27	0	4	0	48	250.323	4	↓ MOL2 SDF SMILES Flexibase

65593908

Analogs

43402711
43402737
43402755
43403007

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-5-(p-tolylsulfanylmethyl)-1,2,4-oxadiazole 3-ethyl-5-(p-tolylsulfanylmethyl…

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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	6.13	-7.3	0	3	0	39	234.324	4	↓ MOL2 SDF SMILES Flexibase

65606813

Analogs

43402733

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3-methoxyphenyl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole 5-[(3-methoxyphenyl)sulfanylmeth…

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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)	3.15	5.52	-9.04	0	4	0	48	264.35	6	↓ MOL2 SDF SMILES Flexibase

65607073

Analogs

43402751
43403200

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-5-[(4-methoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazole 3-ethyl-5-[(4-methoxyphenyl)sulf…

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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	4.75	-8.29	0	4	0	48	250.323	5	↓ MOL2 SDF SMILES Flexibase

69898391

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyethyl)-5-(p-tolylsulfanylmethyl)-1,2,4-oxadiazole 3-(2-methoxyethyl)-5-(p-tolylsul…

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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	5.2	-7.22	0	4	0	48	264.35	6	↓ MOL2 SDF SMILES Flexibase

69977611

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,2,4-oxadiazol-5-ylmethylsulfanyl)benzoic 3-(1,2,4-oxadiazol-5-ylmethylsul…

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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)	1.85	5.52	-54.17	0	5	-1	79	235.244	4	↓ MOL2 SDF SMILES Flexibase

37181751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline 4-(1,2,4-oxadiazol-5-ylmethylsul…

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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)	1.03	2.84	-8.05	2	4	0	65	207.258	3	↓ MOL2 SDF SMILES Flexibase

37181767

Analogs

43402697
43403068
43403278
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-tert-butyl-1,2,4-oxadiazol…

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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)	2.85	4.33	-7.87	2	4	0	65	263.366	4	↓ MOL2 SDF SMILES Flexibase

37181769

Analogs

37995834
37995838
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-propyl-1,2,4-oxadiazol-5-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	4.1	-7.73	2	4	0	65	249.339	5	↓ MOL2 SDF SMILES Flexibase

37181771

Analogs

37995838
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-butyl-1,2,4-oxadiazol-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)	2.76	4.88	-7.72	2	4	0	65	263.366	6	↓ MOL2 SDF SMILES Flexibase

37181853

Analogs

43402697
43403068
43403278
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-isopropyl-1,2,4-oxadiazol-…

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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)	2.18	3.78	-7.87	2	4	0	65	249.339	4	↓ MOL2 SDF SMILES Flexibase

37181859

Analogs

37995834
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-isobutyl-1,2,4-oxadiazol-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)	2.44	4.56	-7.74	2	4	0	65	263.366	5	↓ MOL2 SDF SMILES Flexibase

37182416

Analogs

43402697
43403350

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-ethyl-1,2,4-oxadiazol-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)	1.70	3.33	-8.08	2	4	0	65	235.312	4	↓ MOL2 SDF SMILES Flexibase

37182433

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 4-[(3-methyl-1,2,4-oxadiazol-5-y…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.12	2.71	-8.3	2	4	0	65	221.285	3	↓ MOL2 SDF SMILES Flexibase

37192801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline 5-methyl-2-(1,2,4-oxadiazol-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)	1.82	3.57	-7.59	2	4	0	65	221.285	3	↓ MOL2 SDF SMILES Flexibase

37192811

Analogs

43403278
43403295

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-methyl-aniline 2-[(3-tert-butyl-1,2,4-oxadiazol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	5.07	-7.36	2	4	0	65	277.393	4	↓ MOL2 SDF SMILES Flexibase

37192812

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 5-methyl-2-[(3-propyl-1,2,4-oxad…

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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	4.84	-7.19	2	4	0	65	263.366	5	↓ MOL2 SDF SMILES Flexibase

37192813

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-methyl-aniline 2-[(3-butyl-1,2,4-oxadiazol-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)	3.54	5.62	-7.14	2	4	0	65	277.393	6	↓ MOL2 SDF SMILES Flexibase

37192856

Analogs

43403278
43403295

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-methyl-aniline 2-[(3-isopropyl-1,2,4-oxadiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	4.52	-7.35	2	4	0	65	263.366	4	↓ MOL2 SDF SMILES Flexibase

37192859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-methyl-aniline 2-[(3-isobutyl-1,2,4-oxadiazol-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)	3.23	5.43	-7.01	2	4	0	65	277.393	5	↓ MOL2 SDF SMILES Flexibase

37193198

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-methyl-aniline 2-[(3-ethyl-1,2,4-oxadiazol-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)	2.48	4.07	-7.49	2	4	0	65	249.339	4	↓ MOL2 SDF SMILES Flexibase

37193206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 5-methyl-2-[(3-methyl-1,2,4-oxad…

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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)	1.91	3.45	-7.79	2	4	0	65	235.312	3	↓ MOL2 SDF SMILES Flexibase

37193455

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline 3-methyl-4-(1,2,4-oxadiazol-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)	1.41	3.4	-7.97	2	4	0	65	221.285	3	↓ MOL2 SDF SMILES Flexibase

37193465

Analogs

43402745
43402759
43403154
43403342

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-aniline 4-[(3-tert-butyl-1,2,4-oxadiazol…

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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)	3.22	4.89	-7.88	2	4	0	65	277.393	4	↓ MOL2 SDF SMILES Flexibase

37193466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-methyl-4-[(3-propyl-1,2,4-oxad…

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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)	2.57	4.66	-7.65	2	4	0	65	263.366	5	↓ MOL2 SDF SMILES Flexibase

37193467

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-aniline 4-[(3-butyl-1,2,4-oxadiazol-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)	3.13	5.44	-7.66	2	4	0	65	277.393	6	↓ MOL2 SDF SMILES Flexibase

37193510

Analogs

43402745
43402759
43403154
43403342

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-aniline 4-[(3-isopropyl-1,2,4-oxadiazol-…

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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)	2.56	4.34	-7.77	2	4	0	65	263.366	4	↓ MOL2 SDF SMILES Flexibase

37193513

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-aniline 4-[(3-isobutyl-1,2,4-oxadiazol-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)	2.82	5.12	-7.49	2	4	0	65	277.393	5	↓ MOL2 SDF SMILES Flexibase

37193852

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methyl-aniline 4-[(3-ethyl-1,2,4-oxadiazol-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)	2.07	3.89	-8.01	2	4	0	65	249.339	4	↓ MOL2 SDF SMILES Flexibase

37193860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-methyl-4-[(3-methyl-1,2,4-oxad…

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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)	1.50	3.27	-8.27	2	4	0	65	235.312	3	↓ MOL2 SDF SMILES Flexibase

37194089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline 3-fluoro-4-(1,2,4-oxadiazol-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)	1.13	2.87	-10.5	2	4	0	65	225.248	3	↓ MOL2 SDF SMILES Flexibase

37194099

Analogs

43402729
43403036
43403091
43403318

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoro-aniline 4-[(3-tert-butyl-1,2,4-oxadiazol…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	4.37	-10.32	2	4	0	65	281.356	4	↓ MOL2 SDF SMILES Flexibase

37194100

Analogs

43402729

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-fluoro-4-[(3-propyl-1,2,4-oxad…

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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)	2.29	4.14	-10.16	2	4	0	65	267.329	5	↓ MOL2 SDF SMILES Flexibase

37194101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoro-aniline 4-[(3-butyl-1,2,4-oxadiazol-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)	2.85	4.92	-10.16	2	4	0	65	281.356	6	↓ MOL2 SDF SMILES Flexibase

37194144

Analogs

43402729
43403036
43403091
43403318

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-fluoro-4-[(3-isopropyl-1,2,4-o…

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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)	2.27	3.82	-10.29	2	4	0	65	267.329	4	↓ MOL2 SDF SMILES Flexibase

37194147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-fluoro-4-[(3-isobutyl-1,2,4-ox…

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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)	2.53	4.74	-10.07	2	4	0	65	281.356	5	↓ MOL2 SDF SMILES Flexibase

37194486

Analogs

43402729

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-fluoro-aniline 4-[(3-ethyl-1,2,4-oxadiazol-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)	1.79	3.37	-10.47	2	4	0	65	253.302	4	↓ MOL2 SDF SMILES Flexibase

37194494

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 3-fluoro-4-[(3-methyl-1,2,4-oxad…

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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)	1.21	2.75	-10.69	2	4	0	65	239.275	3	↓ MOL2 SDF SMILES Flexibase

37194733

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline 5-fluoro-2-(1,2,4-oxadiazol-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)	1.53	2.98	-8.1	2	4	0	65	225.248	3	↓ MOL2 SDF SMILES Flexibase

37194743

Analogs

43402747
43403303

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoro-aniline 2-[(3-tert-butyl-1,2,4-oxadiazol…

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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)	3.35	4.47	-7.79	2	4	0	65	281.356	4	↓ MOL2 SDF SMILES Flexibase

37194744

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline 5-fluoro-2-[(3-propyl-1,2,4-oxad…

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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	4.24	-7.66	2	4	0	65	267.329	5	↓ MOL2 SDF SMILES Flexibase

37194745

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-fluoro-aniline 2-[(3-butyl-1,2,4-oxadiazol-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)	3.26	5.02	-7.64	2	4	0	65	281.356	6	↓ 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 = 42050 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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