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ZINC Item

Suppliers, Protomers, & Similar Substances

69981420

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(chloromethyl)-5-[(3S)-tetrahy…

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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)	0.20	1	-7.86	0	3	0	39	204.682	2	↓ MOL2 SDF SMILES Flexibase

69981425

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(chloromethyl)-5-[(3R)-tetrahy…

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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)	0.20	1.03	-8.12	0	3	0	39	204.682	2	↓ MOL2 SDF SMILES Flexibase

69981461

Analogs

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Popular Name: 2-[(1S)-1-chloroethyl]-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-chloroethyl]-5-[(3S)-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)	0.56	1.72	-9.18	0	3	0	39	218.709	2	↓ MOL2 SDF SMILES Flexibase

69981465

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-chloroethyl]-5-[(3S)-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)	0.56	1.71	-9.33	0	3	0	39	218.709	2	↓ MOL2 SDF SMILES Flexibase

69981468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-chloroethyl]-5-[(3R)-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)	0.56	1.74	-8.15	0	3	0	39	218.709	2	↓ MOL2 SDF SMILES Flexibase

69981470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-chloroethyl]-5-[(3R)-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)	0.56	1.74	-8	0	3	0	39	218.709	2	↓ MOL2 SDF SMILES Flexibase

69981491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-chloroethyl)-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(2-chloroethyl)-5-[(3S)-tetrah…

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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)	0.41	1.79	-6.95	0	3	0	39	218.709	3	↓ MOL2 SDF SMILES Flexibase

69981492

Analogs

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Popular Name: 2-(2-chloroethyl)-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(2-chloroethyl)-5-[(3R)-tetrah…

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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)	0.41	1.83	-7.43	0	3	0	39	218.709	3	↓ MOL2 SDF SMILES Flexibase

69981514

Analogs

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Popular Name: 2-(3-chloropropyl)-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(3-chloropropyl)-5-[(3S)-tetra…

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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)	0.68	2.56	-9.05	0	3	0	39	232.736	4	↓ MOL2 SDF SMILES Flexibase

69981516

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloropropyl)-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-(3-chloropropyl)-5-[(3R)-tetra…

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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)	0.68	2.6	-9.4	0	3	0	39	232.736	4	↓ MOL2 SDF SMILES Flexibase

69981548

Analogs

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Popular Name: 2-[(1S)-1-bromopropyl]-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-bromopropyl]-5-[(3S)-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)	1.19	2.54	-8.3	0	3	0	39	277.187	3	↓ MOL2 SDF SMILES Flexibase

69981551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-bromopropyl]-5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-bromopropyl]-5-[(3S)-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)	1.19	2.52	-8.38	0	3	0	39	277.187	3	↓ MOL2 SDF SMILES Flexibase

69981559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-bromopropyl]-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1S)-1-bromopropyl]-5-[(3R)-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)	1.19	2.56	-7.24	0	3	0	39	277.187	3	↓ MOL2 SDF SMILES Flexibase

69981560

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-bromopropyl]-5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazole 2-[(1R)-1-bromopropyl]-5-[(3R)-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)	1.19	2.55	-7.11	0	3	0	39	277.187	3	↓ MOL2 SDF SMILES Flexibase

69981715

Analogs

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Popular Name: 5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-amine 5-[(3S)-tetrahydrothiophen-3-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)	-0.32	-2.2	-8.16	2	4	0	65	171.225	1	↓ MOL2 SDF SMILES Flexibase

69981719

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-amine 5-[(3R)-tetrahydrothiophen-3-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)	-0.32	-2.16	-8.56	2	4	0	65	171.225	1	↓ MOL2 SDF SMILES Flexibase

69985357

Analogs

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Popular Name: 2-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3S)-tetrahydrothiophen-3…

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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)	0.04	1.59	-40.93	0	5	-1	79	245.305	4	↓ MOL2 SDF SMILES Flexibase

69985358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic 2-[[5-[(3R)-tetrahydrothiophen-3…

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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)	0.04	1.63	-41.2	0	5	-1	79	245.305	4	↓ MOL2 SDF SMILES Flexibase

69987325

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propanoic 3-[5-[(3S)-tetrahydrothiophen-3-…

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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)	-0.68	1.86	-42.93	0	5	-1	79	227.265	4	↓ MOL2 SDF SMILES Flexibase

69987328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propanoic 3-[5-[(3R)-tetrahydrothiophen-3-…

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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)	-0.68	1.9	-43	0	5	-1	79	227.265	4	↓ MOL2 SDF SMILES Flexibase

69987336

Analogs

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Popular Name: 4-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]butanoic 4-[5-[(3S)-tetrahydrothiophen-3-…

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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)	-0.41	2.65	-48.5	0	5	-1	79	241.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.41	0.67	-13.82	1	5	0	76	242.3	5	↓ MOL2 SDF SMILES Flexibase

69987337

Analogs

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Popular Name: 4-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]butanoic 4-[5-[(3R)-tetrahydrothiophen-3-…

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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)	-0.41	2.68	-48.06	0	5	-1	79	241.292	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.41	0.7	-13.96	1	5	0	76	242.3	5	↓ MOL2 SDF SMILES Flexibase

69987352

Analogs

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Popular Name: 2-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methoxy]acetic 2-[[5-[(3S)-tetrahydrothiophen-3…

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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)	-1.18	1.06	-50.13	0	6	-1	88	243.264	5	↓ MOL2 SDF SMILES Flexibase

69987354

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methoxy]acetic 2-[[5-[(3R)-tetrahydrothiophen-3…

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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)	-1.18	1.1	-49.58	0	6	-1	88	243.264	5	↓ MOL2 SDF SMILES Flexibase

70005397

Analogs

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Popular Name: [5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methanamine [5-[(3S)-tetrahydrothiophen-3-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)	-1.19	-2.22	-51.75	3	4	1	67	186.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.19	-2.61	-8.21	2	4	0	65	185.252	2	↓ MOL2 SDF SMILES Flexibase

70005400

Analogs

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Popular Name: [5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methanamine [5-[(3R)-tetrahydrothiophen-3-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)	-1.19	-2.18	-52.75	3	4	1	67	186.26	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.19	-2.58	-8.63	2	4	0	65	185.252	2	↓ MOL2 SDF SMILES Flexibase

70005412

Analogs

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Popular Name: 3-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine 3-[5-[(3S)-tetrahydrothiophen-3-…

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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	-0.69	-51.43	3	4	1	67	214.314	4	↓ MOL2 SDF SMILES Flexibase

70005415

Analogs

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Popular Name: 3-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine 3-[5-[(3R)-tetrahydrothiophen-3-…

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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	-0.65	-52.44	3	4	1	67	214.314	4	↓ MOL2 SDF SMILES Flexibase

70005428

Analogs

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Popular Name: 2-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine 2-[5-[(3S)-tetrahydrothiophen-3-…

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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)	-1.40	-1.47	-53.18	3	4	1	67	200.287	3	↓ MOL2 SDF SMILES Flexibase

70005430

Analogs

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Popular Name: 2-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine 2-[5-[(3R)-tetrahydrothiophen-3-…

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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)	-1.40	-1.43	-54.14	3	4	1	67	200.287	3	↓ MOL2 SDF SMILES Flexibase

70005448

Analogs

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Popular Name: (1S)-1-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1S)-1-[5-[(3S)-tetrahydrothioph…

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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)	-2.51	-1.51	-48.73	3	4	1	67	200.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.51	-1.84	-8.78	2	4	0	65	199.279	2	↓ MOL2 SDF SMILES Flexibase

70005451

Analogs

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Popular Name: (1R)-1-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1R)-1-[5-[(3S)-tetrahydrothioph…

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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)	-2.51	-1.52	-48.37	3	4	1	67	200.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.51	-1.92	-9.63	2	4	0	65	199.279	2	↓ MOL2 SDF SMILES Flexibase

70005454

Analogs

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Popular Name: (1S)-1-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1S)-1-[5-[(3R)-tetrahydrothioph…

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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)	-2.51	-1.49	-47.89	3	4	1	67	200.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.51	-1.82	-7.72	2	4	0	65	199.279	2	↓ MOL2 SDF SMILES Flexibase

70005456

Analogs

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Popular Name: (1R)-1-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1R)-1-[5-[(3R)-tetrahydrothioph…

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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)	-2.51	-1.5	-48.28	3	4	1	67	200.287	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.51	-1.89	-8.47	2	4	0	65	199.279	2	↓ MOL2 SDF SMILES Flexibase

70005481

Analogs

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Popular Name: N-methyl-1-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methanamine N-methyl-1-[5-[(3S)-tetrahydroth…

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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)	-0.82	-0.33	-46.96	2	4	1	56	200.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-1.77	-9.16	1	4	0	51	199.279	3	↓ MOL2 SDF SMILES Flexibase

70005483

Analogs

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Popular Name: N-methyl-1-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methanamine N-methyl-1-[5-[(3R)-tetrahydroth…

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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)	-0.82	-0.31	-46.78	2	4	1	56	200.287	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.82	-1.75	-7.89	1	4	0	51	199.279	3	↓ MOL2 SDF SMILES Flexibase

70005494

Analogs

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Popular Name: N-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine N-[[5-[(3S)-tetrahydrothiophen-3…

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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)	-0.44	0.53	-46.1	2	4	1	56	214.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	-0.84	-8.98	1	4	0	51	213.306	4	↓ MOL2 SDF SMILES Flexibase

70005498

Analogs

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Popular Name: N-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine N-[[5-[(3R)-tetrahydrothiophen-3…

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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)	-0.44	0.55	-45.82	2	4	1	56	214.314	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	-0.81	-7.71	1	4	0	51	213.306	4	↓ MOL2 SDF SMILES Flexibase

70005512

Analogs

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Popular Name: N-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine N-[[5-[(3S)-tetrahydrothiophen-3…

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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)	0.06	1.28	-46.93	2	4	1	56	228.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	-0.07	-8.83	1	4	0	51	227.333	5	↓ MOL2 SDF SMILES Flexibase

70005514

Analogs

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Popular Name: N-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine N-[[5-[(3R)-tetrahydrothiophen-3…

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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)	0.06	1.3	-46.75	2	4	1	56	228.341	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	-0.05	-7.57	1	4	0	51	227.333	5	↓ MOL2 SDF SMILES Flexibase

70005531

Analogs

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Popular Name: N-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine N-[[5-[(3S)-tetrahydrothiophen-3…

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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)	-0.15	1.06	-43.81	2	4	1	56	228.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.14	-8.73	1	4	0	51	227.333	4	↓ MOL2 SDF SMILES Flexibase

70005534

Analogs

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Popular Name: N-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine N-[[5-[(3R)-tetrahydrothiophen-3…

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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)	-0.15	1.08	-43.65	2	4	1	56	228.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-0.12	-7.51	1	4	0	51	227.333	4	↓ MOL2 SDF SMILES Flexibase

70005562

Analogs

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Popular Name: 2-methyl-N-[[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine 2-methyl-N-[[5-[(3S)-tetrahydrot…

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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)	0.37	1.49	-41.68	2	4	1	56	242.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	0.24	-8.56	1	4	0	51	241.36	4	↓ MOL2 SDF SMILES Flexibase

70005565

Analogs

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Popular Name: 2-methyl-N-[[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine 2-methyl-N-[[5-[(3R)-tetrahydrot…

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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)	0.37	1.51	-41.52	2	4	1	56	242.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	0.27	-7.33	1	4	0	51	241.36	4	↓ MOL2 SDF SMILES Flexibase

70005576

Analogs

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Popular Name: N-methyl-3-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine N-methyl-3-[5-[(3S)-tetrahydroth…

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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)	-0.14	1.2	-47.96	2	4	1	56	228.341	5	↓ MOL2 SDF SMILES Flexibase

70005578

Analogs

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Popular Name: N-methyl-3-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine N-methyl-3-[5-[(3R)-tetrahydroth…

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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)	-0.14	1.23	-47.58	2	4	1	56	228.341	5	↓ MOL2 SDF SMILES Flexibase

70005590

Analogs

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Popular Name: N-ethyl-3-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine N-ethyl-3-[5-[(3S)-tetrahydrothi…

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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)	-0.12	2.06	-47.49	2	4	1	56	242.368	6	↓ MOL2 SDF SMILES Flexibase

70005594

Analogs

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Popular Name: N-ethyl-3-[5-[(3R)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]propan-1-amine N-ethyl-3-[5-[(3R)-tetrahydrothi…

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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)	-0.12	2.08	-47.11	2	4	1	56	242.368	6	↓ MOL2 SDF SMILES Flexibase

70005624

Analogs

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Popular Name: (1S)-N-methyl-1-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1S)-N-methyl-1-[5-[(3S)-tetrahy…

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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)	-0.26	0.17	-43.26	2	4	1	56	214.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-1.15	-8.31	1	4	0	51	213.306	3	↓ MOL2 SDF SMILES Flexibase

70005625

Analogs

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Popular Name: (1R)-N-methyl-1-[5-[(3S)-tetrahydrothiophen-3-yl]-1,3,4-oxadiazol-2-yl]ethanamine (1R)-N-methyl-1-[5-[(3S)-tetrahy…

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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)	-0.26	0.15	-42.97	2	4	1	56	214.314	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	-1.11	-8.9	1	4	0	51	213.306	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 510924
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 = 510924 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=510924&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": "510924"        

    });
</script>

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