ZINC 12

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ZINC Item

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49402473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1-benzyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl)-pyrrolidin-1-yl-methanone (1-benzyl-4,4-dioxo-benzo[e][1,3…

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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)	2.21	6.44	-24.15	0	6	0	70	369.446	3	↓ MOL2 SDF SMILES Flexibase

49402476

Analogs

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Popular Name: [1-(o-tolylmethyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-(o-tolylmethyl)-4,4-dioxo-ben…

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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	6.68	-24.22	0	6	0	70	383.473	3	↓ MOL2 SDF SMILES Flexibase

49402479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(m-tolylmethyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-(m-tolylmethyl)-4,4-dioxo-ben…

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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)	2.64	7.11	-24.17	0	6	0	70	383.473	3	↓ MOL2 SDF SMILES Flexibase

49402482

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4,4-dioxo-1-[(4-vinylphenyl)methyl]benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [4,4-dioxo-1-[(4-vinylphenyl)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)	3.06	7.53	-24.86	0	6	0	70	395.484	4	↓ MOL2 SDF SMILES Flexibase

49402486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-methoxyphenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(3-methoxyphenyl)methyl]-4,4…

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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)	2.25	5.74	-26.77	0	7	0	79	399.472	4	↓ MOL2 SDF SMILES Flexibase

49402489

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-fluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(2-fluorophenyl)methyl]-4,4-…

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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	6.34	-22.88	0	6	0	70	387.436	3	↓ MOL2 SDF SMILES Flexibase

49402490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-fluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(3-fluorophenyl)methyl]-4,4-…

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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)	2.35	6.49	-26.89	0	6	0	70	387.436	3	↓ MOL2 SDF SMILES Flexibase

49402493

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-fluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(4-fluorophenyl)methyl]-4,4-…

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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)	2.38	6.49	-26.4	0	6	0	70	387.436	3	↓ MOL2 SDF SMILES Flexibase

49402496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3,5-difluorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(3,5-difluorophenyl)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)	2.47	6.54	-26.18	0	6	0	70	405.426	3	↓ MOL2 SDF SMILES Flexibase

49402499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(2-chlorophenyl)methyl]-4,4-…

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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)	2.84	6.52	-22.23	0	6	0	70	403.891	3	↓ MOL2 SDF SMILES Flexibase

49402502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(3-chlorophenyl)methyl]-4,4-…

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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)	2.87	6.92	-25.87	0	6	0	70	403.891	3	↓ MOL2 SDF SMILES Flexibase

49402505

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-chlorophenyl)methyl]-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [1-[(4-chlorophenyl)methyl]-4,4-…

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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)	2.89	6.94	-25.54	0	6	0	70	403.891	3	↓ MOL2 SDF SMILES Flexibase

49402645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [7-methyl-1-(m-tolylmethyl)-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [7-methyl-1-(m-tolylmethyl)-4,4-…

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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)	3.06	7.78	-23.11	0	6	0	70	397.5	3	↓ MOL2 SDF SMILES Flexibase

49402648

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [7-methyl-4,4-dioxo-1-(p-tolylmethyl)benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methanone [7-methyl-4,4-dioxo-1-(p-tolylme…

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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)	3.09	7.78	-23.19	0	6	0	70	397.5	3	↓ MOL2 SDF SMILES Flexibase

49402651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [7-methyl-4,4-dioxo-1-[(4-vinylphenyl)methyl]benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-methano [7-methyl-4,4-dioxo-1-[(4-vinylp…

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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)	3.49	8.18	-23.61	0	6	0	70	409.511	4	↓ MOL2 SDF SMILES Flexibase

49402655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-methoxyphenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-meth [1-[(3-methoxyphenyl)methyl]-7-m…

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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)	2.67	6.39	-25.13	0	7	0	79	413.499	4	↓ MOL2 SDF SMILES Flexibase

49402657

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[7-methyl-4,4-dioxo-3-(pyrrolidine-1-carbonyl)benzo[e][1,3,4]thiadiazin-1-yl]methyl]benzonitrile 3-[[7-methyl-4,4-dioxo-3-(pyrrol…

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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	7.47	-28.93	0	7	0	94	408.483	3	↓ MOL2 SDF SMILES Flexibase

49402661

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-fluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-metha [1-[(2-fluorophenyl)methyl]-7-me…

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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	7.07	-25.09	0	6	0	70	401.463	3	↓ MOL2 SDF SMILES Flexibase

49402664

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-fluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-metha [1-[(4-fluorophenyl)methyl]-7-me…

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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)	2.80	7.16	-25.23	0	6	0	70	401.463	3	↓ MOL2 SDF SMILES Flexibase

49402667

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-m [1-[(3,5-difluorophenyl)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)	2.89	7.22	-24.91	0	6	0	70	419.453	3	↓ MOL2 SDF SMILES Flexibase

49402670

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(2-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-metha [1-[(2-chlorophenyl)methyl]-7-me…

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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)	3.27	7.4	-24.33	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

49402673

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(3-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-metha [1-[(3-chlorophenyl)methyl]-7-me…

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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	7.6	-24.64	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

49402676

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-[(4-chlorophenyl)methyl]-7-methyl-4,4-dioxo-benzo[e][1,3,4]thiadiazin-3-yl]-pyrrolidin-1-yl-metha [1-[(4-chlorophenyl)methyl]-7-me…

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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	7.61	-24.4	0	6	0	70	417.918	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562994
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 = 562994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562994&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": "562994"        

    });
</script>

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