ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9422253

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(4-dimethylaminophenyl)methyl]-8-methyl-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-tri 9-[(4-dimethylaminophenyl)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)	2.15	-6.06	-13.27	1	5	0	60	346.452	3	↓ MOL2 SDF SMILES Flexibase

9422254

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 9-[(4-dimethylaminophenyl)methyl]-8-methyl-7,7-dioxo-7$l^{6}-thia-8-azabicyclo[4.4.0]deca-2,4,11-tri 9-[(4-dimethylaminophenyl)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)	2.15	-5.54	-12.79	1	5	0	60	346.452	3	↓ MOL2 SDF SMILES Flexibase

13681132

Analogs

8992589
8992590

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(3-chlorophenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(3-chlorophenyl)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)	2.70	3.86	-13.62	1	4	0	58	337.828	2	↓ MOL2 SDF SMILES Flexibase

13681135

Analogs

8992589
8992590

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(3-chlorophenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(3-chlorophenyl)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)	2.70	3.99	-11.95	1	4	0	58	337.828	2	↓ MOL2 SDF SMILES Flexibase

13681383

Analogs

9049013
9049018

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-2-methyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-methyl-1,1-dioxo-3-[(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)	1.68	2.61	-17.14	1	7	0	85	393.461	5	↓ MOL2 SDF SMILES Flexibase

13681386

Analogs

9049013
9049018

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-2-methyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-methyl-1,1-dioxo-3-[(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)	1.68	2.48	-17.94	1	7	0	85	393.461	5	↓ MOL2 SDF SMILES Flexibase

13681523

Analogs

9050923
9050926

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(2-methoxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-methoxyphenyl)meth…

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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	2.91	-13.66	1	5	0	67	333.409	3	↓ MOL2 SDF SMILES Flexibase

13681527

Analogs

9050923
9050926

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-methoxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-methoxyphenyl)meth…

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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	2.71	-13.92	1	5	0	67	333.409	3	↓ MOL2 SDF SMILES Flexibase

13681707

Analogs

9053782

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-hydroxyphenyl)meth…

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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	0.58	-14.56	2	5	0	78	319.382	2	↓ MOL2 SDF SMILES Flexibase

13681710

Analogs

9053782

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(2-hydroxyphenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-hydroxyphenyl)meth…

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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	0.88	-11.6	2	5	0	78	319.382	2	↓ MOL2 SDF SMILES Flexibase

13682395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-2-isopropyl-1,1-dioxo-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)	2.35	4.16	-16.93	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682400

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-2-isopropyl-1,1-dioxo-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)	2.35	4.14	-18.25	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682403

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-2-isopropyl-1,1-dioxo-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)	2.35	4.15	-18.26	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13682406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-2-isopropyl-1,1-dioxo-3-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-2-isopropyl-1,1-dioxo-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)	2.35	4.13	-16.42	1	7	0	85	421.515	6	↓ MOL2 SDF SMILES Flexibase

13684058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.73	-12.41	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684062

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.54	-16.77	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684066

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	1.92	-15.19	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

13684071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(2-hydroxy-3-methoxy-phenyl)methyl]-2-methyl-1,1-dioxo-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-3-[(2-hydroxy-3-methoxy-…

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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)	1.59	0.66	-15.01	2	6	0	87	349.408	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7303
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 = 7303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7303&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": "7303"        

    });
</script>

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SQL Query Was

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