ZINC 12

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ZINC Item

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36970380

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzoic 2-[(5-tert-butyl-1,3,4-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)	2.25	4.64	-56.47	0	5	-1	79	291.352	5	↓ MOL2 SDF SMILES Flexibase

69705622

Analogs

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Popular Name: 2-ethyl-5-[(1R)-1-(p-tolylsulfanyl)ethyl]-1,3,4-oxadiazole 2-ethyl-5-[(1R)-1-(p-tolylsulfan…

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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)	2.39	4.29	-8.63	0	3	0	39	248.351	4	↓ MOL2 SDF SMILES Flexibase

69705623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-5-[(1S)-1-(p-tolylsulfanyl)ethyl]-1,3,4-oxadiazole 2-ethyl-5-[(1S)-1-(p-tolylsulfan…

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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)	2.39	4.28	-8.69	0	3	0	39	248.351	4	↓ MOL2 SDF SMILES Flexibase

69870135

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-chlorophenyl)sulfanylethyl]-5-methyl-1,3,4-oxadiazole 2-[(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)	2.02	3.37	-9.01	0	3	0	39	254.742	3	↓ MOL2 SDF SMILES Flexibase

69870138

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-chlorophenyl)sulfanylethyl]-5-methyl-1,3,4-oxadiazole 2-[(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)	2.02	3.36	-9	0	3	0	39	254.742	3	↓ MOL2 SDF SMILES Flexibase

37181238

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 4-[(5-tert-butyl-1,3,4-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)	1.81	2.1	-8.78	2	4	0	65	263.366	4	↓ MOL2 SDF SMILES Flexibase

37182424

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 4-[(5-methyl-1,3,4-oxadiazol-2-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)	0.08	0.2	-9.68	2	4	0	65	221.285	3	↓ MOL2 SDF SMILES Flexibase

37182426

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 4-[(5-ethyl-1,3,4-oxadiazol-2-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)	0.65	0.96	-9.15	2	4	0	65	235.312	4	↓ MOL2 SDF SMILES Flexibase

37192712

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-methyl-aniline 2-[(5-tert-butyl-1,3,4-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)	2.59	2.84	-8.19	2	4	0	65	277.393	4	↓ MOL2 SDF SMILES Flexibase

37193202

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 5-methyl-2-[(5-methyl-1,3,4-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)	0.87	0.94	-9.19	2	4	0	65	235.312	3	↓ MOL2 SDF SMILES Flexibase

37193203

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-methyl-aniline 2-[(5-ethyl-1,3,4-oxadiazol-2-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)	1.44	1.69	-8.62	2	4	0	65	249.339	4	↓ MOL2 SDF SMILES Flexibase

37193351

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methyl-aniline 4-[(5-tert-butyl-1,3,4-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	2.66	-8.72	2	4	0	65	277.393	4	↓ MOL2 SDF SMILES Flexibase

37193856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 3-methyl-4-[(5-methyl-1,3,4-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)	0.46	0.76	-9.66	2	4	0	65	235.312	3	↓ MOL2 SDF SMILES Flexibase

37193857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methyl-aniline 4-[(5-ethyl-1,3,4-oxadiazol-2-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)	1.03	1.52	-9.09	2	4	0	65	249.339	4	↓ MOL2 SDF SMILES Flexibase

37194000

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-fluoro-aniline 4-[(5-tert-butyl-1,3,4-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)	1.90	2.14	-11.14	2	4	0	65	281.356	4	↓ MOL2 SDF SMILES Flexibase

37194490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 3-fluoro-4-[(5-methyl-1,3,4-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)	0.17	0.24	-12.06	2	4	0	65	239.275	3	↓ MOL2 SDF SMILES Flexibase

37194491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-fluoro-aniline 4-[(5-ethyl-1,3,4-oxadiazol-2-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)	0.75	0.99	-11.47	2	4	0	65	253.302	4	↓ MOL2 SDF SMILES Flexibase

37194637

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-fluoro-aniline 2-[(5-tert-butyl-1,3,4-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)	2.30	2.24	-8.4	2	4	0	65	281.356	4	↓ MOL2 SDF SMILES Flexibase

37195158

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 5-fluoro-2-[(5-methyl-1,3,4-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)	0.58	0.34	-9.39	2	4	0	65	239.275	3	↓ MOL2 SDF SMILES Flexibase

37195159

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-fluoro-aniline 2-[(5-ethyl-1,3,4-oxadiazol-2-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)	1.15	1.1	-8.82	2	4	0	65	253.302	4	↓ MOL2 SDF SMILES Flexibase

37195308

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-chloro-aniline 2-[(5-tert-butyl-1,3,4-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)	2.79	2.74	-9.25	2	4	0	65	297.811	4	↓ MOL2 SDF SMILES Flexibase

37204273

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 3-chloro-2-[(5-methyl-1,3,4-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)	1.07	0.84	-10.17	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

37204274

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.64	1.6	-9.61	2	4	0	65	269.757	4	↓ MOL2 SDF SMILES Flexibase

37204499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-chloro-aniline 4-[(5-tert-butyl-1,3,4-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)	2.41	2.55	-10.05	2	4	0	65	297.811	4	↓ MOL2 SDF SMILES Flexibase

37204989

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 3-chloro-4-[(5-methyl-1,3,4-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)	0.69	0.65	-10.96	2	4	0	65	255.73	3	↓ MOL2 SDF SMILES Flexibase

37204990

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.26	1.41	-10.38	2	4	0	65	269.757	4	↓ MOL2 SDF SMILES Flexibase

37205213

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-bromo-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline 5-bromo-2-[(5-tert-butyl-1,3,4-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)	2.95	2.8	-7.84	2	4	0	65	342.262	4	↓ MOL2 SDF SMILES Flexibase

37205742

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.23	0.9	-8.86	2	4	0	65	300.181	3	↓ MOL2 SDF SMILES Flexibase

37205743

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	1.80	1.65	-8.32	2	4	0	65	314.208	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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