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ZINC Item

Suppliers, Protomers, & Similar Substances

53333131

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-propyl-1,3-benzoxazole-2-thiol 5-propyl-1,3-benzoxazole-2-thiol

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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)	2.80	5.12	-10.43	1	2	0	29	193.271	2	↓ MOL2 SDF SMILES Flexibase

53492100

Analogs

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Popular Name: 3-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-1,3-benzoxazole-2-thione 3-[[4-(2-hydroxyphenyl)piperazin…

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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)	2.92	6.02	-15.1	1	5	0	45	341.436	3	↓ MOL2 SDF SMILES Flexibase

21540367

Analogs

12618842

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Popular Name: N-(2-chlorophenyl)-3-[[(3R,5R)-3,5-dimethyl-1-piperidyl]methyl]-2-thioxo-1,3-benzoxazole-6-sulfonami N-(2-chlorophenyl)-3-[[(3R,5R)-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)	4.60	10.49	-61.47	1	6	0	71	466.028	5	↓ MOL2 SDF SMILES Flexibase

21540373

Analogs

12618842

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-3-[[(3S,5S)-3,5-dimethyl-1-piperidyl]methyl]-2-thioxo-1,3-benzoxazole-6-sulfonami N-(2-chlorophenyl)-3-[[(3S,5S)-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)	4.60	10.52	-59.69	1	6	0	71	466.028	5	↓ MOL2 SDF SMILES Flexibase

22363657

Analogs

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Popular Name: N-propyl-2-[4-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]acetamide N-propyl-2-[4-[(2-thioxo-1,3-ben…

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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)	1.98	6.25	-46.01	2	6	1	55	349.48	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	3.94	-18.94	1	6	0	54	348.472	6	↓ MOL2 SDF SMILES Flexibase

22363828

Analogs

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Popular Name: 2-[4-[(5-morpholinosulfonyl-2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-N-propyl-acetamide 2-[4-[(5-morpholinosulfonyl-2-th…

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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	3.79	-54.72	2	10	1	101	498.651	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.12	1.52	-25.9	1	10	0	100	497.643	8	↓ MOL2 SDF SMILES Flexibase

22364134

Analogs

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Popular Name: 2-[4-[[5-(1-piperidylsulfonyl)-2-thioxo-1,3-benzoxazol-3-yl]methyl]piperazin-1-yl]-N-propyl-acetamid 2-[4-[[5-(1-piperidylsulfonyl)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	6.24	-52.15	2	9	1	92	496.679	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.94	-24.03	1	9	0	91	495.671	8	↓ MOL2 SDF SMILES Flexibase

22758035

Analogs

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Popular Name: 3-[[[(1R)-indan-1-yl]-methyl-amino]methyl]-5-morpholinosulfonyl-1,3-benzoxazole-2-thione 3-[[[(1R)-indan-1-yl]-methyl-ami…

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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)	2.58	8.9	-51.27	1	7	1	69	460.601	5	↓ MOL2 SDF SMILES Flexibase

22758041

Analogs

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Popular Name: 3-[[[(1S)-indan-1-yl]-methyl-amino]methyl]-5-morpholinosulfonyl-1,3-benzoxazole-2-thione 3-[[[(1S)-indan-1-yl]-methyl-ami…

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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)	2.58	8.67	-51.31	1	7	1	69	460.601	5	↓ MOL2 SDF SMILES Flexibase

25462616

Analogs

25462620
12529437

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Popular Name: 3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-thioxo-1,3-benzoxazole-5-sulfon 3-[[(2S,6S)-2,6-dimethylmorpholi…

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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)	2.97	4.74	-17.5	1	8	0	86	463.581	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.81	-37.35	0	8	-1	88	462.573	6	↓ MOL2 SDF SMILES Flexibase

25462620

Analogs

12529437
25462616

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-(4-methoxyphenyl)-2-thioxo-1,3-benzoxazole-5-sulfon 3-[[(2R,6R)-2,6-dimethylmorpholi…

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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)	2.97	4.71	-17.5	1	8	0	86	463.581	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	4.79	-37.42	0	8	-1	88	462.573	6	↓ MOL2 SDF SMILES Flexibase

541262

Analogs

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Popular Name: 3-(chloroacetyl)-1,3-benzoxazole-2(3H)-thione 3-(chloroacetyl)-1,3-benzoxazole…

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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	-0.14	-7.56	0	3	0	35	227.672	1	↓ MOL2 SDF SMILES Flexibase

14260527

Analogs

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Popular Name: 3-[[4-(azepan-1-ylsulfonyl)piperazin-1-yl]methyl]-1,3-benzoxazole-2-thione 3-[[4-(azepan-1-ylsulfonyl)piper…

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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	6.11	-17.29	0	7	0	62	410.565	4	↓ MOL2 SDF SMILES Flexibase

52569219

Analogs

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Popular Name: 5-nitro-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione 5-nitro-3-[(4-phenylpiperazin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	9.07	-11.85	0	7	0	70	370.434	4	↓ MOL2 SDF SMILES Flexibase

52569443

Analogs

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Popular Name: 3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[4-(4-methoxyphenyl)piperazin…

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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)	3.18	8.38	-13.17	0	8	0	80	400.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.18	10.63	-52.61	1	8	1	81	401.468	5	↓ MOL2 SDF SMILES Flexibase

52569501

Analogs

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Popular Name: 1-[4-[4-[(5-nitro-2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]phenyl]ethanone 1-[4-[4-[(5-nitro-2-thioxo-1,3-b…

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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)	3.03	9.48	-16.1	0	8	0	87	412.471	5	↓ MOL2 SDF SMILES Flexibase

16876311

Analogs

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Popular Name: N-benzyl-1-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide N-benzyl-1-[(2-thioxo-1,3-benzox…

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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)	2.88	10.7	-50.29	2	5	1	52	382.509	5	↓ MOL2 SDF SMILES Flexibase

62621061

Analogs

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Popular Name: 3-[[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]amino]methyl]-5-morpholinosulfonyl-1,3-benzoxazole 3-[[[1-(5-methyl-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)	1.64	4.29	-44.52	2	10	1	120	480.592	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	3.07	-16.6	1	10	0	116	479.584	6	↓ MOL2 SDF SMILES Flexibase

68960303

Analogs

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Popular Name: N-(3-methoxypropyl)-2-[methyl-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]amino]acetamide N-(3-methoxypropyl)-2-[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)	1.47	5.81	-52.22	2	6	1	61	324.426	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	3.44	-20.93	1	6	0	60	323.418	8	↓ MOL2 SDF SMILES Flexibase

62644391

Analogs

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Popular Name: 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5-morpholinosulfonyl-1,3-benzoxazole-2-thione 3-[[4-(4-hydroxyphenyl)piperazin…

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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	3.07	-18.44	1	9	0	91	490.607	5	↓ MOL2 SDF SMILES Flexibase

69062251

Analogs

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Popular Name: 3-[[methyl(propyl)amino]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[methyl(propyl)amino]methyl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	8.87	-45.48	1	6	1	68	282.345	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	6.45	-9.53	0	6	0	67	281.337	5	↓ MOL2 SDF SMILES Flexibase

69062391

Analogs

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Popular Name: 5-ethylsulfonyl-3-[[methyl(propyl)amino]methyl]-1,3-benzoxazole-2-thione 5-ethylsulfonyl-3-[[methyl(propy…

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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	6.57	-50.19	1	5	1	57	329.467	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	4.16	-15.27	0	5	0	55	328.459	6	↓ MOL2 SDF SMILES Flexibase

63730769

Analogs

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Popular Name: N,N-dimethyl-3-[[methyl(propyl)amino]methyl]-2-thioxo-1,3-benzoxazole-5-sulfonamide N,N-dimethyl-3-[[methyl(propyl)a…

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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)	1.77	6.15	-48.17	1	6	1	60	344.482	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.73	-13.18	0	6	0	59	343.474	6	↓ MOL2 SDF SMILES Flexibase

63730775

Analogs

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Popular Name: 3-[[methyl(propyl)amino]methyl]-5-morpholinosulfonyl-1,3-benzoxazole-2-thione 3-[[methyl(propyl)amino]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)	1.62	5.7	-50.69	1	7	1	69	386.519	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	3.29	-14.1	0	7	0	68	385.511	6	↓ MOL2 SDF SMILES Flexibase

66858942

Analogs

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Popular Name: 2-cyclopentyl-N-[1-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]acetamide 2-cyclopentyl-N-[1-[(2-thioxo-1,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	10.4	-49.6	2	5	1	52	374.53	5	↓ MOL2 SDF SMILES Flexibase

66859372

Analogs

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Popular Name: N-ethyl-N-[1-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(2-thioxo-1,3-benz…

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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)	1.77	6.99	-58.2	1	6	1	60	370.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	4.72	-21.26	0	6	0	59	369.512	5	↓ MOL2 SDF SMILES Flexibase

66859571

Analogs

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Popular Name: 1-(4-methylpiperazin-1-yl)-2-[1-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]-4-piperidyl]ethanone 1-(4-methylpiperazin-1-yl)-2-[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)	2.07	8.98	-47.59	1	6	1	46	389.545	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	6.68	-18.36	0	6	0	45	388.537	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	11.33	-95.97	2	6	2	47	390.553	4	↓ MOL2 SDF SMILES Flexibase

69796860

Analogs

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Popular Name: 3-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[(3R)-3-(morpholinomethyl)-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)	2.19	8.75	-49.86	1	8	1	81	393.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.44	-45.22	1	8	1	81	393.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.45	-11.84	0	8	0	80	392.481	5	↓ MOL2 SDF SMILES Flexibase

69796861

Analogs

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Popular Name: 3-[[(3S)-3-(morpholinomethyl)-1-piperidyl]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[(3S)-3-(morpholinomethyl)-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)	2.19	8.67	-50.17	1	8	1	81	393.489	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.36	-11.18	0	8	0	80	392.481	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	8.39	-48.57	1	8	1	81	393.489	5	↓ MOL2 SDF SMILES Flexibase

69797207

Analogs

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Popular Name: 3-[[cyclopropylmethyl(ethyl)amino]methyl]-N,N-dimethyl-2-thioxo-1,3-benzoxazole-5-sulfonamide 3-[[cyclopropylmethyl(ethyl)amin…

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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)	2.14	7.9	-46.33	1	6	1	60	370.52	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.41	-14.37	0	6	0	59	369.512	7	↓ MOL2 SDF SMILES Flexibase

69972053

Analogs

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Popular Name: 2-sulfanyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-benzoxazole-6-carbo 2-sulfanyl-N-(6,7,8,9-tetrahydro…

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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)	0.91	5.33	-21.7	2	7	0	89	343.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.36	-49.69	1	7	-1	86	342.404	3	↓ MOL2 SDF SMILES Flexibase

40448754

Analogs

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Popular Name: Methyl 2-mercaptobenzo[d]oxazole-6-carboxylate Methyl 2-mercaptobenzo[d]oxazole…

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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)	1.67	3.56	-13.71	1	4	0	55	209.226	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	2.59	-41.32	0	4	-1	52	208.218	2	↓ MOL2 SDF SMILES Flexibase

48961409

Analogs

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Popular Name: 3-[[cyclopropylmethyl(methyl)amino]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[cyclopropylmethyl(methyl)ami…

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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	9.7	-46.25	1	6	1	68	294.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.28	-9.6	0	6	0	67	293.348	5	↓ MOL2 SDF SMILES Flexibase

49227494

Analogs

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Popular Name: 3-[[cyclopropylmethyl(methyl)amino]methyl]-6-nitro-1,3-benzoxazole-2-thione 3-[[cyclopropylmethyl(methyl)ami…

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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	9.7	-55.23	1	6	1	68	294.356	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	7.28	-11.83	0	6	0	67	293.348	5	↓ MOL2 SDF SMILES Flexibase

49389386

Analogs

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Popular Name: 3-[(6-chloro-2-thioxo-1,3-benzoxazol-3-yl)methyl-ethyl-amino]propanenitrile 3-[(6-chloro-2-thioxo-1,3-benzox…

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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)	2.09	6.91	-14.24	0	4	0	45	295.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	9.33	-57.85	1	4	1	46	296.803	5	↓ MOL2 SDF SMILES Flexibase

49389462

Analogs

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Popular Name: 3-[(5-chloro-2-thioxo-1,3-benzoxazol-3-yl)methyl-ethyl-amino]propanenitrile 3-[(5-chloro-2-thioxo-1,3-benzox…

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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)	2.09	6.9	-13.17	0	4	0	45	295.795	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	9.33	-53.37	1	4	1	46	296.803	5	↓ MOL2 SDF SMILES Flexibase

49389591

Analogs

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Popular Name: 3-[[methyl-[(2-methylthiazol-4-yl)methyl]amino]methyl]-1,3-benzoxazole-2-thione 3-[[methyl-[(2-methylthiazol-4-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)	1.89	8.13	-50.17	1	4	1	35	306.436	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	5.73	-19.36	0	4	0	34	305.428	4	↓ MOL2 SDF SMILES Flexibase

49432119

Analogs

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Popular Name: 3-[[isobutyl(methyl)amino]methyl]-5-nitro-1,3-benzoxazole-2-thione 3-[[isobutyl(methyl)amino]methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	9.58	-44.9	1	6	1	68	296.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.5	-9.38	0	6	0	67	295.364	5	↓ MOL2 SDF SMILES Flexibase

49432153

Analogs

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Popular Name: 3-[[isobutyl(methyl)amino]methyl]-6-nitro-1,3-benzoxazole-2-thione 3-[[isobutyl(methyl)amino]methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.66	9.58	-53.49	1	6	1	68	296.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	7.49	-11.68	0	6	0	67	295.364	5	↓ MOL2 SDF SMILES Flexibase

38603070

Analogs

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Popular Name: 2-thienyl-[4-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]methanone 2-thienyl-[4-[(2-thioxo-1,3-benz…

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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)	2.43	6.86	-21.37	0	5	0	42	359.476	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.43	9.14	-60.37	1	5	1	43	360.484	3	↓ MOL2 SDF SMILES Flexibase

42094251

Analogs

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Popular Name: 3-[[cyclopentyl(cyclopropyl)amino]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione 3-[[cyclopentyl(cyclopropyl)amin…

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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	9.3	-44.86	1	5	1	57	381.543	6	↓ MOL2 SDF SMILES Flexibase

42095295

Analogs

42095297

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-ethyl-1-piperidyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione 3-[[(3R)-3-ethyl-1-piperidyl]met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	8.28	-50.09	1	5	1	57	369.532	5	↓ MOL2 SDF SMILES Flexibase

42095297

Analogs

42095295

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-ethyl-1-piperidyl]methyl]-5-ethylsulfonyl-1,3-benzoxazole-2-thione 3-[[(3S)-3-ethyl-1-piperidyl]met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	8.28	-49.98	1	5	1	57	369.532	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 44199
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 = 44199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=44199&filter.purchasability=annotated

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<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', {
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