UCSF
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Analogs

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Popular Name: 1,1-dioxo-N-[(3R)-tetrahydrothiophen-3-yl]thian-4-amine 1,1-dioxo-N-[(3R)-tetrahydrothio…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 2.28 -62.28 2 3 1 51 236.382 2 ↓
Hi High (pH 8-9.5) 0.53 1.04 -13.11 1 3 0 46 235.374 2 ↓

Analogs

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Popular Name: 1,1-dioxo-N-[(3S)-tetrahydrothiophen-3-yl]thian-4-amine 1,1-dioxo-N-[(3S)-tetrahydrothio…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 2.19 -61.8 2 3 1 51 236.382 2 ↓
Hi High (pH 8-9.5) 0.53 1.17 -12.62 1 3 0 46 235.374 2 ↓

Parameters Provided:

ring.id = 89125
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 = 89125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89125&filter.purchasability=annotated

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