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)	2.42	8.95	-19.95	1	7	0	90	405.483	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	9.4	-50.45	2	7	1	91	406.491	5	↓ MOL2 SDF SMILES Flexibase

65170997

Analogs

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Popular Name: 2-[5-methyl-7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-(m-tolyl)acetamide 2-[5-methyl-7-oxo-3-(4-pyridyl)i…

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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	7.94	-20.48	1	7	0	90	391.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	8.41	-51	2	7	1	91	392.464	4	↓ MOL2 SDF SMILES Flexibase

67172650

Analogs

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Popular Name: 6-ethyl-3-(pyridin-2-yl)[1,2]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione 6-ethyl-3-(pyridin-2-yl)[1,2]thi…

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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)	1.28	2.02	-42.51	0	6	-1	84	273.297	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.83	4.01	-7.7	1	6	0	81	274.305	2	↓ MOL2 SDF SMILES Flexibase

67172651

Analogs

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Popular Name: 6-(propan-2-yl)-3-(pyridin-2-yl)[1,2]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione 6-(propan-2-yl)-3-(pyridin-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)	1.65	2.7	-41.7	0	6	-1	84	287.324	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	4.5	-7.37	1	6	0	81	288.332	2	↓ MOL2 SDF SMILES Flexibase

67172652

Analogs

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Popular Name: 6-methyl-3-(pyridin-2-yl)[1,2]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione 6-methyl-3-(pyridin-2-yl)[1,2]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)	0.91	1.04	-41.97	0	6	-1	84	259.27	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.01	-7.87	1	6	0	81	260.278	1	↓ MOL2 SDF SMILES Flexibase

67172653

Analogs

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Popular Name: 6-propyl-3-(pyridin-2-yl)[1,2]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione 6-propyl-3-(pyridin-2-yl)[1,2]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)	1.79	2.78	-42.91	0	6	-1	84	287.324	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	4.76	-7.52	1	6	0	81	288.332	3	↓ MOL2 SDF SMILES Flexibase

67172733

Analogs

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Popular Name: 6-cyclopropyl-3-(pyridin-2-yl)[1,2]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione 6-cyclopropyl-3-(pyridin-2-yl)[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)	1.27	2.55	-43.42	0	6	-1	84	285.308	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.82	4.55	-8.05	1	6	0	81	286.316	2	↓ MOL2 SDF SMILES Flexibase

49401615

Analogs

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Popular Name: 2-[5-methyl-7-oxo-3-(2-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)acetamide 2-[5-methyl-7-oxo-3-(2-pyridyl)i…

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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)	2.32	9	-22.09	1	7	0	90	419.51	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	9.4	-44.67	2	7	1	91	420.518	7	↓ MOL2 SDF SMILES Flexibase

49401618

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-2-[5-methyl-7-oxo-3-(2-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetam N-(2-methoxy-5-methyl-phenyl)-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)	2.13	7.44	-22.42	1	8	0	99	421.482	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.85	-45	2	8	1	100	422.49	5	↓ MOL2 SDF SMILES Flexibase

49401622

Analogs

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Popular Name: N-benzyl-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-benzyl-2-[7-oxo-3-(4-pyridyl)i…

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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)	1.17	7.54	-19.87	1	7	0	90	377.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	8	-50.6	2	7	1	91	378.437	5	↓ MOL2 SDF SMILES Flexibase

49401626

Analogs

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Popular Name: 2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-(p-tolyl)acetamide 2-[7-oxo-3-(4-pyridyl)isothiazol…

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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)	1.91	8.09	-21.34	1	7	0	90	377.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.91	8.56	-51.79	2	7	1	91	378.437	4	↓ MOL2 SDF SMILES Flexibase

49401629

Analogs

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Popular Name: 2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-[2-(trifluoromethyl)phenyl]acetamide 2-[7-oxo-3-(4-pyridyl)isothiazol…

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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)	2.31	8.68	-19.43	1	7	0	90	431.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	9.14	-50.78	2	7	1	91	432.407	5	↓ MOL2 SDF SMILES Flexibase

49401632

Analogs

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Popular Name: N-(2-ethylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(2-ethylphenyl)-2-[7-oxo-3-(4-…

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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)	2.33	9.1	-21.39	1	7	0	90	391.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	9.56	-51.77	2	7	1	91	392.464	5	↓ MOL2 SDF SMILES Flexibase

49401635

Analogs

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Popular Name: 2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-(p-tolylmethyl)acetamide 2-[7-oxo-3-(4-pyridyl)isothiazol…

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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	8.22	-19.86	1	7	0	90	391.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	8.68	-50.54	2	7	1	91	392.464	5	↓ MOL2 SDF SMILES Flexibase

49401638

Analogs

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Popular Name: N-(4-methoxyphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(4-methoxyphenyl)-2-[7-oxo-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)	1.52	6.71	-22.56	1	8	0	99	393.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.17	-53.44	2	8	1	100	394.436	5	↓ MOL2 SDF SMILES Flexibase

49401641

Analogs

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Popular Name: N-(4-fluorophenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(4-fluorophenyl)-2-[7-oxo-3-(4…

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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)	1.63	7.49	-22.39	1	7	0	90	381.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.63	7.95	-53.28	2	7	1	91	382.4	4	↓ MOL2 SDF SMILES Flexibase

49401644

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-chlorophenyl)-2-[7-oxo-3-(4…

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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)	2.12	7.93	-20.85	1	7	0	90	397.847	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	8.4	-52.16	2	7	1	91	398.855	4	↓ MOL2 SDF SMILES Flexibase

49401647

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(5-chloro-2-methoxy-phenyl)-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)	2.13	7.37	-21.52	1	8	0	99	427.873	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.82	-51.57	2	8	1	100	428.881	5	↓ MOL2 SDF SMILES Flexibase

49401650

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-fluoro-4-methyl-phenyl)-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)	2.01	8.12	-21.43	1	7	0	90	395.419	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	8.59	-52.88	2	7	1	91	396.427	4	↓ MOL2 SDF SMILES Flexibase

49401653

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-chloro-4-fluoro-phenyl)-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)	2.23	7.98	-22.25	1	7	0	90	415.837	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	8.45	-53.87	2	7	1	91	416.845	4	↓ MOL2 SDF SMILES Flexibase

49401656

Analogs

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Popular Name: N-(3-methylsulfanylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-methylsulfanylphenyl)-2-[7-…

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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	8.43	-21.61	1	7	0	90	409.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.9	-52.56	2	7	1	91	410.504	5	↓ MOL2 SDF SMILES Flexibase

49401660

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(4-chlorophenyl)-2-[7-oxo-3-(4…

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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	7.94	-21.73	1	7	0	90	397.847	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	8.4	-52.58	2	7	1	91	398.855	4	↓ MOL2 SDF SMILES Flexibase

49401663

Analogs

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Popular Name: N-(2,5-dimethylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(2,5-dimethylphenyl)-2-[7-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)	2.29	8.95	-21.34	1	7	0	90	391.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.41	-51.83	2	7	1	91	392.464	4	↓ MOL2 SDF SMILES Flexibase

49401666

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3,4-dimethoxyphenyl)-2-[7-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)	1.11	6.62	-24.95	1	9	0	108	423.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	7.09	-56.11	2	9	1	109	424.462	6	↓ MOL2 SDF SMILES Flexibase

49401669

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-chloro-4-methyl-phenyl)-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)	2.52	8.53	-20.9	1	7	0	90	411.874	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	8.99	-52.19	2	7	1	91	412.882	4	↓ MOL2 SDF SMILES Flexibase

49401672

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-[(3-methoxyphenyl)methyl]-2-[7…

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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)	1.20	6.83	-20.71	1	8	0	99	407.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	7.3	-51.11	2	8	1	100	408.463	6	↓ MOL2 SDF SMILES Flexibase

49401676

Analogs

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Popular Name: N-(1,3-benzodioxol-5-yl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(1,3-benzodioxol-5-yl)-2-[7-ox…

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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	6.08	-23.69	1	9	0	108	407.411	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	6.54	-54.88	2	9	1	109	408.419	4	↓ MOL2 SDF SMILES Flexibase

49401678

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(4-acetylphenyl)-2-[7-oxo-3-(4…

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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	7.92	-25.16	1	8	0	107	405.439	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	8.38	-57.31	2	8	1	108	406.447	5	↓ MOL2 SDF SMILES Flexibase

49401681

Analogs

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Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-[(2,3-dimethoxyphenyl)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)	0.99	7.35	-24.08	1	9	0	108	437.481	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.99	7.81	-54.87	2	9	1	109	438.489	7	↓ MOL2 SDF SMILES Flexibase

49401685

Analogs

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Popular Name: N-(3-fluorophenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-fluorophenyl)-2-[7-oxo-3-(4…

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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)	1.60	7.48	-21.4	1	7	0	90	381.392	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.95	-52.82	2	7	1	91	382.4	4	↓ MOL2 SDF SMILES Flexibase

49401688

Analogs

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Popular Name: N-(4-ethoxyphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(4-ethoxyphenyl)-2-[7-oxo-3-(4…

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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	7.65	-22.39	1	8	0	99	407.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	8.11	-53.29	2	8	1	100	408.463	6	↓ MOL2 SDF SMILES Flexibase

49401690

Analogs

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Popular Name: N-(2-cyclohexen-1-ylethyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(2-cyclohexen-1-ylethyl)-2-[7-…

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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)	2.15	8.54	-20.7	1	7	0	90	395.488	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9	-51.16	2	7	1	91	396.496	6	↓ MOL2 SDF SMILES Flexibase

49401693

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-methoxyphenyl)-2-[7-oxo-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)	1.50	6.72	-22.12	1	8	0	99	393.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	7.18	-53.01	2	8	1	100	394.436	5	↓ MOL2 SDF SMILES Flexibase

49401696

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-chloro-4-methoxy-phenyl)-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)	2.13	7.25	-22.66	1	8	0	99	427.873	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.73	-54.34	2	8	1	100	428.881	5	↓ MOL2 SDF SMILES Flexibase

49401702

Analogs

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Popular Name: 2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide 2-[7-oxo-3-(4-pyridyl)isothiazol…

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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)	1.73	9.71	-21.32	1	7	0	90	405.483	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.73	10.17	-52.13	2	7	1	91	406.491	4	↓ MOL2 SDF SMILES Flexibase

49401705

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(5-chloro-2-methyl-phenyl)-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)	2.52	8.84	-23.91	1	7	0	90	411.874	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.52	9.3	-53.94	2	7	1	91	412.882	4	↓ MOL2 SDF SMILES Flexibase

49401708

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(2,4-dimethylphenyl)-2-[7-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)	2.29	8.99	-22.12	1	7	0	90	391.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.45	-52.33	2	7	1	91	392.464	4	↓ MOL2 SDF SMILES Flexibase

49401712

Analogs

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Popular Name: N-(3-chloro-2-methyl-phenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3-chloro-2-methyl-phenyl)-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)	2.50	8.71	-20.82	1	7	0	90	411.874	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	9.17	-52.07	2	7	1	91	412.882	4	↓ MOL2 SDF SMILES Flexibase

49401715

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(2-ethoxyphenyl)-2-[7-oxo-3-(4…

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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	7.78	-20.37	1	8	0	99	407.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	8.25	-51.03	2	8	1	100	408.463	6	↓ MOL2 SDF SMILES Flexibase

49401717

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-(3,5-dimethylphenyl)-2-[7-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)	2.29	8.77	-21.3	1	7	0	90	391.456	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	9.22	-51.89	2	7	1	91	392.464	4	↓ MOL2 SDF SMILES Flexibase

49401720

Analogs

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Popular Name: N-[(4-fluorophenyl)methyl]-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-[(4-fluorophenyl)methyl]-2-[7-…

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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)	1.33	7.61	-20.9	1	7	0	90	395.419	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	8.07	-52.1	2	7	1	91	396.427	5	↓ MOL2 SDF SMILES Flexibase

49401723

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-2-[7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetamide N-[(4-methoxyphenyl)methyl]-2-[7…

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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)	1.22	6.83	-21.09	1	8	0	99	407.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.22	7.3	-51.93	2	8	1	100	408.463	6	↓ MOL2 SDF SMILES Flexibase

49401726

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-[5-methyl-7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetam N-(5-chloro-2-methoxy-phenyl)-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)	2.22	7.2	-20.16	1	8	0	99	441.9	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.22	7.67	-50.04	2	8	1	100	442.908	5	↓ MOL2 SDF SMILES Flexibase

49401729

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-[5-methyl-7-oxo-3-(4-pyridyl)isothiazolo[4,5-d]pyrimidin-6-yl]acetami N-(3-chloro-4-methyl-phenyl)-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)	2.61	8.38	-22.07	1	7	0	90	425.901	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	8.84	-51.96	2	7	1	91	426.909	4	↓ MOL2 SDF SMILES Flexibase

49409375

Analogs

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Popular Name: 6-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-7-oxo-isothiazolo[4,5-d]pyrimidine-3-carboxamide 6-[2-[(2-chlorophenyl)methylamin…

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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)	0.47	2.82	-21.15	3	8	0	120	377.813	5	↓ MOL2 SDF SMILES Flexibase

49409377

Analogs

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Popular Name: 6-[2-(4-ethylanilino)-2-oxo-ethyl]-7-oxo-isothiazolo[4,5-d]pyrimidine-3-carboxamide 6-[2-(4-ethylanilino)-2-oxo-ethy…

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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)	1.05	3.73	-21.63	3	8	0	120	357.395	5	↓ MOL2 SDF SMILES Flexibase

49409379

Analogs

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Popular Name: 6-[2-(2-ethylanilino)-2-oxo-ethyl]-7-oxo-isothiazolo[4,5-d]pyrimidine-3-carboxamide 6-[2-(2-ethylanilino)-2-oxo-ethy…

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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)	1.01	3.96	-21.68	3	8	0	120	357.395	5	↓ MOL2 SDF SMILES Flexibase

49409380

Analogs

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Popular Name: 7-oxo-6-[2-oxo-2-(p-tolylmethylamino)ethyl]isothiazolo[4,5-d]pyrimidine-3-carboxamide 7-oxo-6-[2-oxo-2-(p-tolylmethyla…

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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)	0.29	3.08	-20.26	3	8	0	120	357.395	5	↓ MOL2 SDF SMILES Flexibase

49409383

Analogs

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Popular Name: 6-[2-(3-methylanilino)-2-oxo-ethyl]-7-oxo-isothiazolo[4,5-d]pyrimidine-3-carboxamide 6-[2-(3-methylanilino)-2-oxo-eth…

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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	2.96	-21.7	3	8	0	120	343.368	4	↓ MOL2 SDF SMILES Flexibase

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