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)	2.45	8.28	-15.61	1	5	0	63	345.449	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	5.69	-38.21	2	5	1	68	346.457	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	8.7	-42.31	2	5	1	65	346.457	4	↓ MOL2 SDF SMILES Flexibase

21535934

Analogs

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Popular Name: N-[2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide N-[2-[(2-methyl-5-oxo-thiazolo[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)	3.29	9.08	-16.11	1	5	0	63	359.476	5	↓ MOL2 SDF SMILES Flexibase

21535936

Analogs

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Popular Name: N-[2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]butanamide N-[2-[(2-methyl-5-oxo-thiazolo[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)	3.85	9.84	-15.83	1	5	0	63	373.503	6	↓ MOL2 SDF SMILES Flexibase

21535939

Analogs

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Popular Name: 2-methyl-N-[2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide 2-methyl-N-[2-[(2-methyl-5-oxo-t…

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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	9.76	-15.72	1	5	0	63	373.503	5	↓ MOL2 SDF SMILES Flexibase

21535941

Analogs

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Popular Name: 3-methyl-N-[2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]butanamide 3-methyl-N-[2-[(2-methyl-5-oxo-t…

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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)	4.06	10.46	-15.37	1	5	0	63	387.53	6	↓ MOL2 SDF SMILES Flexibase

21535943

Analogs

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Popular Name: 2,2-dimethyl-N-[2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide 2,2-dimethyl-N-[2-[(2-methyl-5-o…

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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)	4.11	10.31	-15.5	1	5	0	63	387.53	5	↓ MOL2 SDF SMILES Flexibase

21535948

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-N-(2-(((2-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl)thio)phenyl)butanamide 2-ethyl-N-(2-(((2-methyl-5-oxo-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)	4.53	10.82	-15.05	1	5	0	63	401.557	7	↓ MOL2 SDF SMILES Flexibase

36968515

Analogs

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Popular Name: 4-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]benzoic 4-[(5-oxothiazolo[3,2-a]pyrimidi…

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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	8.99	-55.54	0	5	-1	75	317.371	4	↓ MOL2 SDF SMILES Flexibase

37182126

Analogs

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Popular Name: 7-[(4-aminophenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-aminophenyl)sulfanylmethyl…

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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	6.31	-12.51	2	4	0	60	289.385	3	↓ MOL2 SDF SMILES Flexibase

37182252

Analogs

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Popular Name: 7-[(4-aminophenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(4-aminophenyl)sulfanylmethyl…

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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)	2.35	6.92	-11.66	2	4	0	60	303.412	3	↓ MOL2 SDF SMILES Flexibase

37193012

Analogs

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Popular Name: 7-[(2-amino-4-methyl-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-methyl-phenyl)sulf…

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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)	2.91	7.06	-12.1	2	4	0	60	303.412	3	↓ MOL2 SDF SMILES Flexibase

37193096

Analogs

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Popular Name: 7-[(2-amino-4-methyl-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-methyl-phenyl)sulf…

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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	7.66	-11.18	2	4	0	60	317.439	3	↓ MOL2 SDF SMILES Flexibase

37193666

Analogs

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Popular Name: 7-[(4-amino-2-methyl-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-methyl-phenyl)sulf…

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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)	2.51	6.88	-12.52	2	4	0	60	303.412	3	↓ MOL2 SDF SMILES Flexibase

37193750

Analogs

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Popular Name: 7-[(4-amino-2-methyl-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-methyl-phenyl)sulf…

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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	7.47	-11.62	2	4	0	60	317.439	3	↓ MOL2 SDF SMILES Flexibase

37194300

Analogs

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Popular Name: 7-[(4-amino-2-fluoro-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-fluoro-phenyl)sulf…

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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	6.36	-14.73	2	4	0	60	307.375	3	↓ MOL2 SDF SMILES Flexibase

37194384

Analogs

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Popular Name: 7-[(4-amino-2-fluoro-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-fluoro-phenyl)sulf…

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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)	2.44	6.96	-13.86	2	4	0	60	321.402	3	↓ MOL2 SDF SMILES Flexibase

37194944

Analogs

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Popular Name: 7-[(2-amino-4-fluoro-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-fluoro-phenyl)sulf…

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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)	2.63	6.46	-12.26	2	4	0	60	307.375	3	↓ MOL2 SDF SMILES Flexibase

37195028

Analogs

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Popular Name: 7-[(2-amino-4-fluoro-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-fluoro-phenyl)sulf…

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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)	2.85	7.06	-11.27	2	4	0	60	321.402	3	↓ MOL2 SDF SMILES Flexibase

37204083

Analogs

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Popular Name: 7-[(2-amino-6-chloro-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-6-chloro-phenyl)sulf…

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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)	3.12	6.95	-12.48	2	4	0	60	323.83	3	↓ MOL2 SDF SMILES Flexibase

37204167

Analogs

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Popular Name: 7-[(2-amino-6-chloro-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-6-chloro-phenyl)sulf…

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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)	3.34	7.56	-11.69	2	4	0	60	337.857	3	↓ MOL2 SDF SMILES Flexibase

37204799

Analogs

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Popular Name: 7-[(4-amino-2-chloro-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-chloro-phenyl)sulf…

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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)	2.74	6.76	-13.65	2	4	0	60	323.83	3	↓ MOL2 SDF SMILES Flexibase

37204883

Analogs

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Popular Name: 7-[(4-amino-2-chloro-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(4-amino-2-chloro-phenyl)sulf…

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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	7.37	-12.78	2	4	0	60	337.857	3	↓ MOL2 SDF SMILES Flexibase

37205552

Analogs

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Popular Name: 7-[(2-amino-4-bromo-phenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-bromo-phenyl)sulfa…

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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	7.02	-11.69	2	4	0	60	368.281	3	↓ MOL2 SDF SMILES Flexibase

37205636

Analogs

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Popular Name: 7-[(2-amino-4-bromo-phenyl)sulfanylmethyl]-3-methyl-thiazolo[3,2-a]pyrimidin-5-one 7-[(2-amino-4-bromo-phenyl)sulfa…

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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)	3.50	7.62	-10.74	2	4	0	60	382.308	3	↓ MOL2 SDF SMILES Flexibase

49372789

Analogs

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Popular Name: 7-[(2-methoxyphenyl)sulfanylmethyl]thiazolo[3,2-a]pyrimidin-5-one 7-[(2-methoxyphenyl)sulfanylmeth…

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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)	3.06	7.78	-14.31	0	4	0	44	304.396	4	↓ MOL2 SDF SMILES Flexibase

49373017

Analogs

21650873

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Popular Name: 7-(m-tolylsulfanylmethyl)thiazolo[3,2-a]pyrimidin-5-one 7-(m-tolylsulfanylmethyl)thiazol…

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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)	3.48	9.12	-11.94	0	3	0	34	288.397	3	↓ MOL2 SDF SMILES Flexibase

49373186

Analogs

5198857

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Popular Name: 3-methyl-7-(m-tolylsulfanylmethyl)thiazolo[3,2-a]pyrimidin-5-one 3-methyl-7-(m-tolylsulfanylmethy…

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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)	3.70	9.71	-11.04	0	3	0	34	302.424	3	↓ MOL2 SDF SMILES Flexibase

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Structural Results Found: (before additional filtering)

SQL Query Was

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