UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40872398
40872398

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Popular Name: (3,4-dichlorophenyl)-[(3R)-1,1-dioxo-2,3-dihydrobenzo[e][1,4,2]dithiazin-3-yl]methanone (3,4-dichlorophenyl)-[(3R)-1,1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 4.56 -45.66 0 4 -1 65 373.262 2 ↓
Mid Mid (pH 6-8) 3.66 4.93 -12.55 1 4 0 63 374.27 2 ↓

Analogs

40872397
40872397

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Popular Name: (3,4-dichlorophenyl)-[(3S)-1,1-dioxo-2,3-dihydrobenzo[e][1,4,2]dithiazin-3-yl]methanone (3,4-dichlorophenyl)-[(3S)-1,1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 4.6 -45.31 0 4 -1 65 373.262 2 ↓
Mid Mid (pH 6-8) 3.66 4.96 -10.96 1 4 0 63 374.27 2 ↓

Parameters Provided:

ring.id = 519152
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 = 519152 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=519152&filter.purchasability=annotated

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