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ZINC Item

Suppliers, Protomers, & Similar Substances

49403786

Analogs

21713928

Draw Identity 99% 90% 80% 70%

Popular Name: 6-benzyl-4-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxo-ethyl]isothiazolo[4,3-d]pyrimidine-5, 6-benzyl-4-[2-(6-methyl-2,3-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)	3.87	10.19	-22.94	0	8	0	86	448.504	4	↓ MOL2 SDF SMILES Flexibase

49403789

Analogs

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

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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)	3.23	9.16	-23.64	1	8	0	103	434.477	6	↓ MOL2 SDF SMILES Flexibase

49403792

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(6-benzyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(4-ethoxyphenyl)acetamide 2-(6-benzyl-5,7-dioxo-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)	3.77	8.9	-21.11	1	8	0	95	436.493	7	↓ MOL2 SDF SMILES Flexibase

49403796

Analogs

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Popular Name: 2-(6-benzyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)acetamide 2-(6-benzyl-5,7-dioxo-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)	3.37	7.97	-20.74	1	8	0	95	422.466	6	↓ MOL2 SDF SMILES Flexibase

49403802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-furylmethyl)-2-[6-(m-tolylmethyl)-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl]acetamide N-(2-furylmethyl)-2-[6-(m-tolylm…

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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)	2.72	7.59	-20.32	1	8	0	99	410.455	6	↓ MOL2 SDF SMILES Flexibase

49403805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-(m-tolylmethyl)-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl]-N-(o-tolyl)acetamide 2-[6-(m-tolylmethyl)-5,7-dioxo-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)	4.16	10.2	-20.26	1	7	0	86	420.494	5	↓ MOL2 SDF SMILES Flexibase

49403808

Analogs

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Popular Name: 6-[(2-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-yl-ethyl)isothiazolo[4,3-d]pyrimidine-5,7-dione 6-[(2-fluorophenyl)methyl]-4-(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)	2.40	8.21	-21.93	0	7	0	77	388.424	4	↓ MOL2 SDF SMILES Flexibase

49403812

Analogs

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

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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)	3.78	8.41	-19.46	1	7	0	86	386.477	6	↓ MOL2 SDF SMILES Flexibase

49403815

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	3.31	7.43	-19.53	1	7	0	86	372.45	5	↓ MOL2 SDF SMILES Flexibase

49403818

Analogs

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

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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)	2.60	6.4	-19.18	1	8	0	95	402.476	7	↓ MOL2 SDF SMILES Flexibase

49403821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-6-isobutyl-isothiazolo[4,3-d]pyrimidine-5,7-dio 4-[2-[4-(2-fluorophenyl)piperazi…

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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)	3.11	9.76	-20.63	0	8	0	80	445.52	5	↓ MOL2 SDF SMILES Flexibase

49403824

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(1,3-benzodioxol-5-ylmethyl)-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)	2.45	5.76	-20.68	1	9	0	104	416.459	6	↓ MOL2 SDF SMILES Flexibase

49403827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopentyl-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-cyclopentyl-2-(6-isobutyl-5,7-…

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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)	2.56	6.03	-18.72	1	7	0	86	350.444	5	↓ MOL2 SDF SMILES Flexibase

49403830

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4-dimethoxyphenyl)-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethoxyphenyl)-2-(6-iso…

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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)	2.90	5.68	-19.15	1	9	0	104	418.475	7	↓ MOL2 SDF SMILES Flexibase

49403833

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-isobutyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isobutyl-4-[2-oxo-2-(4-phenylp…

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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)	3.00	9.27	-20.42	0	8	0	80	427.53	5	↓ MOL2 SDF SMILES Flexibase

49403836

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-(6-isobutyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-[(4-chlorophenyl)methyl]-2-(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)	3.24	7.39	-18.74	1	7	0	86	406.895	6	↓ MOL2 SDF SMILES Flexibase

49403840

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)	2.92	7.4	-18.78	1	9	0	112	402.432	7	↓ MOL2 SDF SMILES Flexibase

49403843

Analogs

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Popular Name: 4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-propyl-isothiazolo[4,3-d]pyrimidine-5,7-dione 4-[2-oxo-2-(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)	2.76	8.73	-20.81	0	8	0	80	413.503	5	↓ MOL2 SDF SMILES Flexibase

49403846

Analogs

Draw Identity 99% 90% 80% 70%

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

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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	6.93	-18.07	1	7	0	86	398.366	5	↓ MOL2 SDF SMILES Flexibase

49403849

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-[(2-chlorophenyl)methyl]-2-(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)	2.81	6.81	-17.72	1	7	0	86	392.868	5	↓ MOL2 SDF SMILES Flexibase

49403853

Analogs

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

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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)	3.11	6.92	-17.21	1	7	0	86	378.841	4	↓ MOL2 SDF SMILES Flexibase

49403856

Analogs

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Popular Name: 2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(m-tolyl)acetamide 2-(6-isopropyl-5,7-dioxo-isothia…

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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)	2.90	6.95	-19.47	1	7	0	86	358.423	4	↓ MOL2 SDF SMILES Flexibase

49403859

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	3.14	6.21	-20.13	1	8	0	95	408.867	5	↓ MOL2 SDF SMILES Flexibase

49403862

Analogs

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Popular Name: N-(4-bromophenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(4-bromophenyl)-2-(6-isopropyl…

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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)	3.29	6.91	-20.46	1	7	0	86	423.292	4	↓ MOL2 SDF SMILES Flexibase

49403865

Analogs

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Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	3.02	6.99	-19.41	1	7	0	86	376.413	4	↓ MOL2 SDF SMILES Flexibase

49403868

Analogs

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

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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)	2.89	7.31	-23.72	1	7	0	86	390.49	5	↓ MOL2 SDF SMILES Flexibase

49403871

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(3,4-dimethoxyphenyl)-2-(6-iso…

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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	5.49	-23.09	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

49403874

Analogs

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Popular Name: N-(3-chloro-4-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	3.53	7.37	-18.99	1	7	0	86	392.868	4	↓ MOL2 SDF SMILES Flexibase

49403877

Analogs

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

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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)	2.21	5.69	-19.21	1	8	0	95	388.449	6	↓ MOL2 SDF SMILES Flexibase

49403880

Analogs

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Popular Name: N-(4-bromo-2-fluoro-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(4-bromo-2-fluoro-phenyl)-2-(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)	3.38	7.01	-16.62	1	7	0	86	441.282	4	↓ MOL2 SDF SMILES Flexibase

49403883

Analogs

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

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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)	2.37	4.95	-25.84	1	9	0	104	388.405	4	↓ MOL2 SDF SMILES Flexibase

49403886

Analogs

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Popular Name: N-[(2,3-dimethoxyphenyl)methyl]-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	2.00	5.63	-19.43	1	9	0	104	418.475	7	↓ MOL2 SDF SMILES Flexibase

49403889

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)	2.65	6.94	-25.52	1	9	0	112	402.432	6	↓ MOL2 SDF SMILES Flexibase

49403892

Analogs

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Popular Name: 4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-6-isopropyl-isothiazolo[4,3-d]pyrimidine-5,7-di 4-[2-[4-(2-fluorophenyl)piperazi…

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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)	2.73	9.06	-20.68	0	8	0	80	431.493	4	↓ MOL2 SDF SMILES Flexibase

49403895

Analogs

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Popular Name: N-(2,3-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,3-dimethylphenyl)-2-(6-isop…

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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)	3.28	7.68	-19.66	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403898

Analogs

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Popular Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)aceta N-(2,3-dihydro-1,4-benzodioxin-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)	1.99	5.44	-25.32	1	9	0	104	402.432	4	↓ MOL2 SDF SMILES Flexibase

49403901

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,5-dimethoxyphenyl)-2-(6-iso…

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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	4.98	-22.07	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

49403904

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	3.14	6.13	-24.87	1	8	0	95	408.867	5	↓ MOL2 SDF SMILES Flexibase

49403907

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)	2.78	7.22	-18.39	1	9	0	112	402.432	6	↓ MOL2 SDF SMILES Flexibase

49403910

Analogs

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Popular Name: N-(5-chloro-2-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-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)	3.53	7.69	-22.09	1	7	0	86	392.868	4	↓ MOL2 SDF SMILES Flexibase

49403913

Analogs

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Popular Name: N-(2,4-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethylphenyl)-2-(6-isop…

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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)	3.30	7.84	-20.44	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403916

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,6-dimethylphenyl)-2-(6-isop…

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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	7.8	-19.68	1	7	0	86	372.45	4	↓ MOL2 SDF SMILES Flexibase

49403918

Analogs

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

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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)	2.86	6.64	-18.69	1	8	0	95	388.449	6	↓ MOL2 SDF SMILES Flexibase

49403921

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2-ethyl-6-methyl-phenyl)-2-(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)	2.81	8.77	-19.73	1	7	0	86	386.477	5	↓ MOL2 SDF SMILES Flexibase

49403924

Analogs

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Popular Name: N-(2,4-dimethoxyphenyl)-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-(2,4-dimethoxyphenyl)-2-(6-iso…

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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	4.98	-19.23	1	9	0	104	404.448	6	↓ MOL2 SDF SMILES Flexibase

49403925

Analogs

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Popular Name: 6-isopropyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isopropyl-4-[2-oxo-2-(4-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)	2.62	8.57	-20.41	0	8	0	80	413.503	4	↓ MOL2 SDF SMILES Flexibase

49403928

Analogs

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

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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)	2.24	5.69	-19.89	1	8	0	95	388.449	6	↓ MOL2 SDF SMILES Flexibase

49403931

Analogs

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Popular Name: N-[(4-chlorophenyl)methyl]-2-(6-isopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)acetamide N-[(4-chlorophenyl)methyl]-2-(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)	2.86	6.92	-18.82	1	7	0	86	392.868	5	↓ MOL2 SDF SMILES Flexibase

49403934

Analogs

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Popular Name: 2-(6-cyclopropyl-5,7-dioxo-isothiazolo[4,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)acetamide 2-(6-cyclopropyl-5,7-dioxo-isoth…

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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)	2.93	7.47	-20.52	1	7	0	86	370.434	4	↓ MOL2 SDF SMILES Flexibase

49403938

Analogs

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

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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	7.92	-20.49	1	7	0	86	370.434	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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