ZINC 12

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ZINC Item

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67172845

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylic acid 5,5-dioxide 7-fluoro-2,3-dihydro-1H-pyrrolo[…

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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)	1.31	3.16	-73.76	0	5	-1	78	282.272	1	↓ MOL2 SDF SMILES Flexibase

67172846

Analogs

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Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbohydrazide 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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)	-0.42	0.81	-17.68	3	6	0	93	279.321	1	↓ MOL2 SDF SMILES Flexibase

67172848

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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)	1.85	3.64	-14.57	0	3	0	37	221.281	0	↓ MOL2 SDF SMILES Flexibase

67172849

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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)	1.71	4.1	-18.94	0	4	0	61	246.291	0	↓ MOL2 SDF SMILES Flexibase

67172850

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-methyl-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-methyl-2,3-dihydro-1H-pyrrolo[…

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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	4.78	-18.19	0	4	0	61	260.318	0	↓ MOL2 SDF SMILES Flexibase

67172851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-fluoro-2,3-dihydro-1H-pyrrolo[…

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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)	1.85	4.17	-15.89	0	4	0	61	264.281	0	↓ MOL2 SDF SMILES Flexibase

67172852

Analogs

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Popular Name: 7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 7-fluoro-2,3-dihydro-1H-pyrrolo[…

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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)	1.85	4.14	-19.17	0	4	0	61	264.281	0	↓ MOL2 SDF SMILES Flexibase

67172853

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-chloro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-chloro-2,3-dihydro-1H-pyrrolo[…

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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)	2.36	4.62	-15.8	0	4	0	61	280.736	0	↓ MOL2 SDF SMILES Flexibase

67172854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 7-chloro-2,3-dihydro-1H-pyrrolo[…

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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)	2.36	4.58	-18.52	0	4	0	61	280.736	0	↓ MOL2 SDF SMILES Flexibase

67172855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carbonitrile 5,5-dioxide 8-bromo-2,3-dihydro-1H-pyrrolo[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)	2.49	4.72	-15.63	0	4	0	61	325.187	0	↓ MOL2 SDF SMILES Flexibase

67172856

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(8-methyl-5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)ethanone 1-(8-methyl-5,5-dioxido-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)	1.89	4.96	-15.37	0	4	0	54	277.345	1	↓ MOL2 SDF SMILES Flexibase

67172857

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(8-bromo-5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)ethanone 1-(8-bromo-5,5-dioxido-2,3-dihyd…

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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	4.9	-25.85	0	4	0	54	342.214	1	↓ MOL2 SDF SMILES Flexibase

67172858

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylic acid 5,5-dioxide 2,3-dihydro-1H-pyrrolo[2,1-c][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)	1.17	4.52	-73.53	0	5	-1	78	264.282	1	↓ MOL2 SDF SMILES Flexibase

67172859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxylate 5,5-dioxide methyl 2,3-dihydro-1H-pyrrolo[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)	1.78	4.57	-19.09	0	5	0	64	279.317	2	↓ MOL2 SDF SMILES Flexibase

67172860

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethyl-1H-pyrazol-1-yl)(5,5-dioxido-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-4-yl)methanone (3,5-dimethyl-1H-pyrazol-1-yl)(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)	2.32	6.37	-24.11	0	6	0	72	343.408	1	↓ MOL2 SDF SMILES Flexibase

67240378

Analogs

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Popular Name: dioxo(1-piperidyl)BLAHcarbonitrile dioxo(1-piperidyl)BLAHcarbonitrile

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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)	2.69	6.48	-18.15	0	5	0	64	329.425	1	↓ MOL2 SDF SMILES Flexibase

67244864

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-N-(4-methylbenzyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide 5,5-dioxide 8-bromo-N-(4-methylbenzyl)-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)	3.66	7.38	-14.33	1	5	0	66	447.354	3	↓ MOL2 SDF SMILES Flexibase

67244866

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: bromo-N-(4-ethylphenyl)-dioxo-BLAHcarboxamide bromo-N-(4-ethylphenyl)-dioxo-BL…

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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)	4.42	8.04	-14.52	1	5	0	66	447.354	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	6.43	-61.54	0	5	-1	73	446.346	3	↓ MOL2 SDF SMILES Flexibase

67245867

Analogs

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Popular Name: fluoro-N-isopropyl-dioxo-BLAHcarboxamide fluoro-N-isopropyl-dioxo-BLAHcar…

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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)	1.84	3.99	-16.29	1	5	0	66	324.377	2	↓ MOL2 SDF SMILES Flexibase

67245868

Analogs

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Popular Name: N-(2-amino-2-oxo-ethyl)-fluoro-dioxo-BLAHcarboxamide N-(2-amino-2-oxo-ethyl)-fluoro-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)	-0.10	-0.67	-23.68	3	7	0	110	339.348	3	↓ MOL2 SDF SMILES Flexibase

67245870

Analogs

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Popular Name: N-[2-(4-chlorophenyl)ethyl]-dioxo-BLAHcarboxamide N-[2-(4-chlorophenyl)ethyl]-diox…

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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)	3.51	7.39	-16.99	1	5	0	66	402.903	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 503153
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 = 503153 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=503153&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": "503153"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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