ZINC 12

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1386899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-[(phenylsulfanyl)methyl]-2,3-d…

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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)	3.88	10.37	-12.34	0	3	0	35	326.446	3	↓ MOL2 SDF SMILES Flexibase

1386900

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(phenylsulfanyl)methyl]-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-[(phenylsulfanyl)methyl]-2,3-d…

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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)	3.88	10.3	-14.41	0	3	0	35	326.446	3	↓ MOL2 SDF SMILES Flexibase

1386901

Analogs

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Popular Name: 3-{[(4-chlorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(4-chlorophenyl)sulfanyl]met…

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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)	4.56	-1.14	-11.49	0	3	0	34	360.891	3	↓ MOL2 SDF SMILES Flexibase

1386902

Analogs

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Popular Name: 3-{[(4-chlorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(4-chlorophenyl)sulfanyl]met…

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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)	4.56	-1.06	-11.71	0	3	0	34	360.891	3	↓ MOL2 SDF SMILES Flexibase

1386933

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-{[(2,4-dichlorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(2,4-dichlorophenyl)sulfanyl…

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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)	5.16	-1.21	-12.02	0	3	0	34	395.336	3	↓ MOL2 SDF SMILES Flexibase

1386934

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-{[(2,4-dichlorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(2,4-dichlorophenyl)sulfanyl…

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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)	5.16	-1.21	-12.05	0	3	0	34	395.336	3	↓ MOL2 SDF SMILES Flexibase

1386935

Analogs

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Popular Name: 3-{[(4-fluorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(4-fluorophenyl)sulfanyl]met…

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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)	4.04	10.42	-11.89	0	3	0	35	344.436	3	↓ MOL2 SDF SMILES Flexibase

1386936

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-{[(4-fluorophenyl)sulfanyl]methyl}-2,3-dihydro-5H-[1,3]thiazolo[2,3-b]quinazolin-5-one 3-{[(4-fluorophenyl)sulfanyl]met…

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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)	4.04	10.37	-14.08	0	3	0	35	344.436	3	↓ MOL2 SDF SMILES Flexibase

49403633

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-ethylphenyl)-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-(4-ethylphenyl)-5-oxo-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)	3.61	8.85	-15.71	1	5	0	64	351.431	3	↓ MOL2 SDF SMILES Flexibase

49403636

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methoxyphenyl)-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-(4-methoxyphenyl)-5-oxo-2,3-di…

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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)	2.75	6.7	-17.36	1	6	0	73	353.403	3	↓ MOL2 SDF SMILES Flexibase

49403639

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-dimethoxyphenyl)-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-(3,4-dimethoxyphenyl)-5-oxo-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)	2.35	6.62	-18.51	1	7	0	82	383.429	4	↓ MOL2 SDF SMILES Flexibase

49403642

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-(m-tolyl)piperazine-1-carbonyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one 8-[4-(m-tolyl)piperazine-1-carbo…

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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)	2.79	10.05	-15.14	0	6	0	58	406.511	2	↓ MOL2 SDF SMILES Flexibase

49403645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one 8-[4-(2,3-dimethylphenyl)piperaz…

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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)	3.17	11.44	-14.16	0	6	0	58	420.538	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	11.21	-48.35	1	6	1	60	421.546	2	↓ MOL2 SDF SMILES Flexibase

49403648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one 8-[4-(4-acetylphenyl)piperazine-…

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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)	2.26	9.87	-20.27	0	7	0	76	434.521	3	↓ MOL2 SDF SMILES Flexibase

49403651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-oxo-N-(p-tolylmethyl)-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide 5-oxo-N-(p-tolylmethyl)-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)	2.85	8.22	-14.35	1	5	0	64	351.431	3	↓ MOL2 SDF SMILES Flexibase

49403654

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-methoxyphenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(2-methoxyphenyl)methyl]-5-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)	2.41	6.88	-15.78	1	6	0	73	367.43	4	↓ MOL2 SDF SMILES Flexibase

49403657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methoxyphenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(4-methoxyphenyl)methyl]-5-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)	2.46	6.84	-15.74	1	6	0	73	367.43	4	↓ MOL2 SDF SMILES Flexibase

49403660

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(3,4-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)	2.05	6.74	-17.91	1	7	0	82	397.456	5	↓ MOL2 SDF SMILES Flexibase

49403662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-methylsulfanylphenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(4-methylsulfanylphenyl)methy…

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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)	2.83	8.56	-15.27	1	5	0	64	383.498	4	↓ MOL2 SDF SMILES Flexibase

49403666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(2-fluorophenyl)methyl]-5-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)	2.52	7.56	-15.76	1	5	0	64	355.394	3	↓ MOL2 SDF SMILES Flexibase

49403669

Analogs

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Popular Name: N-[(3-chloro-4-fluoro-phenyl)methyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[(3-chloro-4-fluoro-phenyl)met…

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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)	3.17	8.1	-16.08	1	5	0	64	389.839	3	↓ MOL2 SDF SMILES Flexibase

49403672

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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	7.52	-21.42	1	7	0	82	411.483	6	↓ MOL2 SDF SMILES Flexibase

49403675

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-chlorophenyl)ethyl]-5-oxo-2,3-dihydrothiazolo[2,3-b]quinazoline-8-carboxamide N-[2-(4-chlorophenyl)ethyl]-5-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)	3.48	8.84	-17.62	1	5	0	64	385.876	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 229062
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 = 229062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=229062&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": "229062"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was