ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22669374

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-[(4-bromophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(4-bromophenyl)methyl]-7…

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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)	2.10	6.09	-7.02	1	4	0	49	341.23	2	↓ MOL2 SDF SMILES Flexibase

22669377

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(4-bromophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(4-bromophenyl)methyl]-7…

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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)	2.10	6.12	-7.12	1	4	0	49	341.23	2	↓ MOL2 SDF SMILES Flexibase

22669381

Analogs

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Popular Name: (5S)-2-[(2,4-dichlorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(2,4-dichlorophenyl)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)	2.57	6.83	-7.6	1	4	0	49	331.224	2	↓ MOL2 SDF SMILES Flexibase

22669385

Analogs

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Popular Name: (5R)-2-[(2,4-dichlorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(2,4-dichlorophenyl)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)	2.57	6.85	-8.17	1	4	0	49	331.224	2	↓ MOL2 SDF SMILES Flexibase

22669388

Analogs

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Popular Name: (5S)-2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(4-tert-butyl-2,6-dimeth…

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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)	3.75	8.76	-6.12	1	4	0	49	346.496	3	↓ MOL2 SDF SMILES Flexibase

22669392

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(4-tert-butyl-2,6-dimethyl-phenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(4-tert-butyl-2,6-dimeth…

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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)	3.75	8.79	-6.23	1	4	0	49	346.496	3	↓ MOL2 SDF SMILES Flexibase

22700598

Analogs

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Popular Name: (5S)-2-[(4-chlorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(4-chlorophenyl)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)	1.97	6.07	-7.38	1	4	0	49	296.779	2	↓ MOL2 SDF SMILES Flexibase

22700599

Analogs

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Popular Name: (5R)-2-[(4-chlorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(4-chlorophenyl)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)	1.97	6.03	-8.57	1	4	0	49	296.779	2	↓ MOL2 SDF SMILES Flexibase

22700686

Analogs

36631051
36631053

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-(p-tolylmethyl)-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-(p-tolylmethyl)-7-thia-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)	1.74	6.22	-7.98	1	4	0	49	276.361	2	↓ MOL2 SDF SMILES Flexibase

22700688

Analogs

36631051
36631053

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-(p-tolylmethyl)-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-(p-tolylmethyl)-7-thia-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)	1.74	6.15	-9	1	4	0	49	276.361	2	↓ MOL2 SDF SMILES Flexibase

22719134

Analogs

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Popular Name: (5S)-2-[(4-fluorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(4-fluorophenyl)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)	1.45	5.61	-7.82	1	4	0	49	280.324	2	↓ MOL2 SDF SMILES Flexibase

22719137

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(4-fluorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(4-fluorophenyl)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)	1.45	5.58	-9	1	4	0	49	280.324	2	↓ MOL2 SDF SMILES Flexibase

22719336

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-[(2-chloro-4-fluoro-phenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(2-chloro-4-fluoro-pheny…

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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)	2.06	6.38	-7.93	1	4	0	49	314.769	2	↓ MOL2 SDF SMILES Flexibase

22719339

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(2-chloro-4-fluoro-phenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(2-chloro-4-fluoro-pheny…

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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)	2.06	5.83	-7.51	1	4	0	49	314.769	2	↓ MOL2 SDF SMILES Flexibase

22719347

Analogs

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Popular Name: (5S)-2-[(3-fluorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(3-fluorophenyl)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)	1.43	5.59	-11.01	1	4	0	49	280.324	2	↓ MOL2 SDF SMILES Flexibase

22719349

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-2-[(3-fluorophenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(3-fluorophenyl)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)	1.43	5.62	-9	1	4	0	49	280.324	2	↓ MOL2 SDF SMILES Flexibase

65540941

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-[(2-chloro-6-fluoro-phenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(2-chloro-6-fluoro-pheny…

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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)	2.04	5.86	-8.49	1	4	0	49	314.769	2	↓ MOL2 SDF SMILES Flexibase

40548748

Analogs

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Popular Name: (5R)-2-[(3-isopropoxyphenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5R)-2-[(3-isopropoxyphenyl)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)	2.06	6.34	-8.33	1	5	0	59	320.414	4	↓ MOL2 SDF SMILES Flexibase

40548751

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-2-[(3-isopropoxyphenyl)methyl]-7-thia-2,4-diazaspiro[4.4]nonane-1,3-dione (5S)-2-[(3-isopropoxyphenyl)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)	2.06	6.31	-8.21	1	5	0	59	320.414	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 99386
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 = 99386 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=99386&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": "99386"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results