ZINC 12

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)	3.28	9.19	-51.97	2	6	-1	90	389.478	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.32	9	-121.36	1	6	-2	91	388.47	4	↓ MOL2 SDF SMILES Flexibase

751908

Analogs

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Popular Name: 2-benzyl-N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-3-phenyl-propionamide 2-benzyl-N-(3-cyano-5,5-dimethyl…

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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)	5.53	1.37	-7.11	1	4	0	62	430.573	6	↓ MOL2 SDF SMILES Flexibase

751981

Analogs

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Popular Name: 2-[(3aR,7aS)-5-chloro-1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-cyano-5,5-dimethyl-4,7-dihy 2-[(3aR,7aS)-5-chloro-1,3-diketo…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	7.77	-14.52	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.76	-13.49	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.45	7.73	-12.5	1	7	100	433.917	3	↓ MOL2 SDF SMILES Flexibase

9134756

Analogs

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Popular Name: methyl 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)	2.39	-1.04	-14.89	1	9	0	101	447.513	4	↓ MOL2 SDF SMILES Flexibase

352390

Analogs

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Popular Name: N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)benzamide N-(3-cyano-5,5-dimethyl-4,7-dihy…

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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)	3.27	7.32	-8.08	1	4	0	62	312.394	2	↓ MOL2 SDF SMILES Flexibase

4888642

Analogs

1821075

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Popular Name: 8-(ethoxymethyleneamino)-3-isopropyl-4-oxa-7-thiabicyclo[4.3.0]nona-8,10-diene-9-carbonitrile 8-(ethoxymethyleneamino)-3-isopr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.96	4.81	-11.17	0	4	0	55	278.377	4	↓ MOL2 SDF SMILES Flexibase

69460315

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyra 2-[(7R)-5,7-dihydro-4H-thieno[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)	0.92	8.52	-14.33	0	6	0	60	332.429	3	↓ MOL2 SDF SMILES Flexibase

69460318

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyra 2-[(7S)-5,7-dihydro-4H-thieno[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)	0.92	8.52	-14.73	0	6	0	60	332.429	3	↓ MOL2 SDF SMILES Flexibase

69488349

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methyl-acetamide N-[(2,4-difluorophenyl)methyl]-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)	3.02	9.43	-13.41	0	3	0	30	337.391	4	↓ MOL2 SDF SMILES Flexibase

69488351

Analogs

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Popular Name: N-[(2,4-difluorophenyl)methyl]-2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-methyl-acetamide N-[(2,4-difluorophenyl)methyl]-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)	3.02	9.43	-13.22	0	3	0	30	337.391	4	↓ MOL2 SDF SMILES Flexibase

69513325

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-(2-methoxyethyl)-N-(2-pyridylmethyl)acetamide 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.58	7.95	-9.96	0	5	0	52	346.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	8.42	-33.4	1	5	1	53	347.46	7	↓ MOL2 SDF SMILES Flexibase

69513327

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-(2-methoxyethyl)-N-(2-pyridylmethyl)acetamide 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.58	7.95	-10.06	0	5	0	52	346.452	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	8.42	-34.68	1	5	1	53	347.46	7	↓ MOL2 SDF SMILES Flexibase

64540654

Analogs

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Popular Name: 2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c] 2-[[2-[3-(trifluoromethyl)-4,5,6…

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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	3.67	-17.45	3	7	0	99	428.436	5	↓ MOL2 SDF SMILES Flexibase

69564721

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2S)-2-(3-thienyl)pyrrolidin-1-yl]ethanone 2-[(7R)-5,7-dihydro-4H-thieno[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)	2.94	9.58	-10.59	0	3	0	30	333.478	3	↓ MOL2 SDF SMILES Flexibase

69564725

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2R)-2-(3-thienyl)pyrrolidin-1-yl]ethanone 2-[(7R)-5,7-dihydro-4H-thieno[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)	2.94	9.58	-10.71	0	3	0	30	333.478	3	↓ MOL2 SDF SMILES Flexibase

69564728

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2S)-2-(3-thienyl)pyrrolidin-1-yl]ethanone 2-[(7S)-5,7-dihydro-4H-thieno[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)	2.94	9.58	-10.7	0	3	0	30	333.478	3	↓ MOL2 SDF SMILES Flexibase

69564730

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2R)-2-(3-thienyl)pyrrolidin-1-yl]ethanone 2-[(7S)-5,7-dihydro-4H-thieno[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)	2.94	9.58	-10.59	0	3	0	30	333.478	3	↓ MOL2 SDF SMILES Flexibase

69742399

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[2-(dimethylamino)-3-pyridyl]acetamide 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.98	7.09	-10.39	1	5	0	54	317.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.6	-32.15	2	5	1	56	318.422	4	↓ MOL2 SDF SMILES Flexibase

69742400

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[2-(dimethylamino)-3-pyridyl]acetamide 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.98	7.09	-10.22	1	5	0	54	317.414	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.6	-32.15	2	5	1	56	318.422	4	↓ MOL2 SDF SMILES Flexibase

69807855

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]ethan 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.44	4.82	-9.47	1	5	0	53	338.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.58	-44.57	2	5	1	54	339.481	4	↓ MOL2 SDF SMILES Flexibase

69807856

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[4-(2-hydroxy-2-methyl-propyl)piperazin-1-yl]ethan 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.44	4.82	-9.3	1	5	0	53	338.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	6.58	-45.3	2	5	1	54	339.481	4	↓ MOL2 SDF SMILES Flexibase

69815191

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3R)-3-imidazol-1-yl-1-piperidyl]ethanone 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.44	10.25	-36.8	1	5	1	49	332.449	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	9.54	-13.71	0	5	0	47	331.441	3	↓ MOL2 SDF SMILES Flexibase

69840381

Analogs

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Popular Name: 3-[[[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-methyl-amino]methyl]benzamide 3-[[[2-[(7R)-5,7-dihydro-4H-thie…

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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)	1.56	6.18	-21.46	2	5	0	73	344.436	5	↓ MOL2 SDF SMILES Flexibase

69840384

Analogs

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Popular Name: 3-[[[2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-methyl-amino]methyl]benzamide 3-[[[2-[(7S)-5,7-dihydro-4H-thie…

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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)	1.56	6.18	-21.33	2	5	0	73	344.436	5	↓ MOL2 SDF SMILES Flexibase

69926423

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]ethano 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.53	10.02	-34.27	1	5	1	49	346.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.54	-14.22	0	5	0	47	345.468	3	↓ MOL2 SDF SMILES Flexibase

69926426

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]ethano 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.53	10.02	-33.93	1	5	1	49	346.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.54	-14.15	0	5	0	47	345.468	3	↓ MOL2 SDF SMILES Flexibase

69926429

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3R)-3-(2-methylimidazol-1-yl)-1-piperidyl]ethano 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.53	10.02	-34	1	5	1	49	346.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.54	-14.09	0	5	0	47	345.468	3	↓ MOL2 SDF SMILES Flexibase

69926435

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3S)-3-(2-methylimidazol-1-yl)-1-piperidyl]ethano 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.53	10.02	-34.29	1	5	1	49	346.476	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	9.54	-14.3	0	5	0	47	345.468	3	↓ MOL2 SDF SMILES Flexibase

69948593

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a] 2-[(7R)-5,7-dihydro-4H-thieno[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)	1.40	8.96	-13.97	0	6	0	60	346.456	3	↓ MOL2 SDF SMILES Flexibase

69948595

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-isopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a] 2-[(7S)-5,7-dihydro-4H-thieno[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)	1.40	8.96	-14.37	0	6	0	60	346.456	3	↓ MOL2 SDF SMILES Flexibase

69967192

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyr 2-[(7R)-5,7-dihydro-4H-thieno[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)	0.34	7.91	-14.68	0	6	0	60	318.402	2	↓ MOL2 SDF SMILES Flexibase

69967194

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyr 2-[(7S)-5,7-dihydro-4H-thieno[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)	0.34	7.91	-15.1	0	6	0	60	318.402	2	↓ MOL2 SDF SMILES Flexibase

69971240

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]ethanone 2-[(7R)-5,7-dihydro-4H-thieno[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)	2.34	9.01	-9.62	0	5	0	47	345.468	4	↓ MOL2 SDF SMILES Flexibase

69971244

Analogs

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Popular Name: 2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]ethanone 2-[(7R)-5,7-dihydro-4H-thieno[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)	2.34	9.04	-9.24	0	5	0	47	345.468	4	↓ MOL2 SDF SMILES Flexibase

69971249

Analogs

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Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2S)-2-(pyrazol-1-ylmethyl)-1-piperidyl]ethanone 2-[(7S)-5,7-dihydro-4H-thieno[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)	2.34	9.01	-10.1	0	5	0	47	345.468	4	↓ MOL2 SDF SMILES Flexibase

69971252

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1-piperidyl]ethanone 2-[(7S)-5,7-dihydro-4H-thieno[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)	2.34	9.04	-9.64	0	5	0	47	345.468	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1222
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 = 1222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1222&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": "1222"        

    });
</script>

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