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ZINC Item

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62532324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2,3-dihydro-1,4-benzoxathiin-8-yl)piperazine 1-(2,3-dihydro-1,4-benzoxathiin-…

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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)	1.59	5.53	-42.82	2	3	1	29	237.348	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	4.22	-4.59	1	3	0	24	236.34	1	↓ MOL2 SDF SMILES Flexibase

62582510

Analogs

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Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-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)	0.96	6.33	-21.44	0	7	0	90	385.463	5	↓ MOL2 SDF SMILES Flexibase

62582512

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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)	0.96	6.34	-20.28	0	7	0	90	385.463	5	↓ MOL2 SDF SMILES Flexibase

62582517

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3R)-1,1-dioxothiolan-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)	0.96	6.33	-21.47	0	7	0	90	385.463	5	↓ MOL2 SDF SMILES Flexibase

62582520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]-2-oxo-ethyl] [2-[[(3S)-1,1-dioxothiolan-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)	0.96	6.34	-20.21	0	7	0	90	385.463	5	↓ MOL2 SDF SMILES Flexibase

58327705

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(6-pyrazol-1-yl-3-pyridyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-(6-pyrazol-1-yl-3-pyridyl…

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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)	2.45	8.44	-15.82	1	6	0	69	338.392	3	↓ MOL2 SDF SMILES Flexibase

58327707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(6-pyrazol-1-yl-3-pyridyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-(6-pyrazol-1-yl-3-pyridyl…

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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)	2.45	8.45	-15.65	1	6	0	69	338.392	3	↓ MOL2 SDF SMILES Flexibase

58344320

Analogs

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Popular Name: (2R)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[3-(tetrazol-1-yl)phenyl]…

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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)	1.88	8.09	-24.37	1	7	0	82	339.38	3	↓ MOL2 SDF SMILES Flexibase

58344321

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[3-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[3-(tetrazol-1-yl)phenyl]…

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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)	1.88	8.1	-23.98	1	7	0	82	339.38	3	↓ MOL2 SDF SMILES Flexibase

69513264

Analogs

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Popular Name: (2R)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[2-(4-methylpiperazin-1-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)	1.26	5.85	-43.92	2	5	1	46	322.454	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.48	-11.45	1	5	0	45	321.446	4	↓ MOL2 SDF SMILES Flexibase

69513267

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[2-(4-methylpiperazin-1-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)	1.26	5.85	-43.8	2	5	1	46	322.454	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.48	-11.48	1	5	0	45	321.446	4	↓ MOL2 SDF SMILES Flexibase

69516221

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2-ethoxy-4-pyridyl)methyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[(2-ethoxy-4-pyridyl)meth…

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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)	2.22	5.78	-11.95	1	5	0	60	330.409	5	↓ MOL2 SDF SMILES Flexibase

69516224

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-ethoxy-4-pyridyl)methyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[(2-ethoxy-4-pyridyl)meth…

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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)	2.22	5.78	-12.19	1	5	0	60	330.409	5	↓ MOL2 SDF SMILES Flexibase

69570102

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(benzylamino)-2-oxo-ethyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[2-(benzylamino)-2-oxo-et…

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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)	2.34	6.63	-11.37	2	5	0	67	342.42	5	↓ MOL2 SDF SMILES Flexibase

69570104

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(benzylamino)-2-oxo-ethyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[2-(benzylamino)-2-oxo-et…

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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)	2.34	6.63	-11.37	2	5	0	67	342.42	5	↓ MOL2 SDF SMILES Flexibase

69570881

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[1-[2-(methylamino)-2-oxo-ethyl]-4-piperidyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[1-[2-(methylamino)-2-oxo…

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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)	1.36	6.03	-48.25	3	6	1	72	350.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	3.85	-15.16	2	6	0	71	349.456	4	↓ MOL2 SDF SMILES Flexibase

69570882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[1-[2-(methylamino)-2-oxo-ethyl]-4-piperidyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[1-[2-(methylamino)-2-oxo…

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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)	1.36	6.03	-48.24	3	6	1	72	350.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	3.85	-15.16	2	6	0	71	349.456	4	↓ MOL2 SDF SMILES Flexibase

65604779

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(1-isobutyl-4-piperidyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-(1-isobutyl-4-piperidyl)-…

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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	9.74	-44.55	2	4	1	43	335.493	4	↓ MOL2 SDF SMILES Flexibase

65604783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1-isobutyl-4-piperidyl)-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-(1-isobutyl-4-piperidyl)-…

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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	9.76	-44.55	2	4	1	43	335.493	4	↓ MOL2 SDF SMILES Flexibase

69772288

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	5.54	-11.27	1	5	0	53	336.457	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	7.2	-47.08	2	5	1	54	337.465	3	↓ MOL2 SDF SMILES Flexibase

69772289

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	5.39	-10.46	1	5	0	53	336.457	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	7.17	-45.86	2	5	1	54	337.465	3	↓ MOL2 SDF SMILES Flexibase

69809207

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.74	10.58	-37.53	1	5	1	49	344.46	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	10.1	-15.94	0	5	0	47	343.452	2	↓ MOL2 SDF SMILES Flexibase

69809212

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.74	10.61	-41.18	1	5	1	49	344.46	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	10.13	-13.9	0	5	0	47	343.452	2	↓ MOL2 SDF SMILES Flexibase

69809215

Analogs

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Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.74	10.61	-41.28	1	5	1	49	344.46	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	10.13	-13.78	0	5	0	47	343.452	2	↓ MOL2 SDF SMILES Flexibase

69809216

Analogs

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Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.74	10.58	-37.51	1	5	1	49	344.46	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	10.1	-16	0	5	0	47	343.452	2	↓ MOL2 SDF SMILES Flexibase

69877053

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	0.55	8.48	-16.58	0	6	0	60	316.386	1	↓ MOL2 SDF SMILES Flexibase

69877056

Analogs

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Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	0.55	8.52	-20.71	0	6	0	60	316.386	1	↓ MOL2 SDF SMILES Flexibase

69878323

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-imidazol-1-yl-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	10.87	-40.49	1	5	1	49	330.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.17	-15.29	0	5	0	47	329.425	2	↓ MOL2 SDF SMILES Flexibase

69878326

Analogs

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Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3S)-3-imidazol-1-yl-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	10.85	-40.45	1	5	1	49	330.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.14	-15.5	0	5	0	47	329.425	2	↓ MOL2 SDF SMILES Flexibase

69878329

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-imidazol-1-yl-1-piperidyl]methanone [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	10.87	-40.5	1	5	1	49	330.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.16	-15.53	0	5	0	47	329.425	2	↓ MOL2 SDF SMILES Flexibase

69878332

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Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-[(3R)-3-imidazol-1-yl-1-piperidyl]methanone [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.65	10.85	-40.88	1	5	1	49	330.433	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	10.15	-15.38	0	5	0	47	329.425	2	↓ MOL2 SDF SMILES Flexibase

69918723

Analogs

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Popular Name: (2R)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2R)-N-[2-methyl-2-(4-methylpipe…

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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	7.04	-45.14	2	5	1	46	350.508	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.7	-9.11	1	5	0	45	349.5	4	↓ MOL2 SDF SMILES Flexibase

69918725

Analogs

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Popular Name: (2S)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxathiine-2-carboxamide (2S)-N-[2-methyl-2-(4-methylpipe…

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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	7.27	-45.8	2	5	1	46	350.508	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.07	4.91	-8.93	1	5	0	45	349.5	4	↓ MOL2 SDF SMILES Flexibase

69976608

Analogs

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Popular Name: [(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7 [(2R)-2,3-dihydro-1,4-benzoxathi…

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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)	1.61	9.53	-15.84	0	6	0	60	344.44	2	↓ MOL2 SDF SMILES Flexibase

69976610

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7 [(2S)-2,3-dihydro-1,4-benzoxathi…

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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)	1.61	9.57	-19.99	0	6	0	60	344.44	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 113293
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 = 113293 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>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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