UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(1,1-dioxothian-4-yl)-5-methyl-1,2,4-triazole-3-thiol 4-(1,1-dioxothian-4-yl)-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.68 3 -25.36 1 5 0 68 247.345 1 ↓
Mid Mid (pH 6-8) 0.05 3.11 -55.3 0 5 -1 65 246.337 1 ↓

Analogs

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Popular Name: 4-(1,1-dioxothian-4-yl)-5-ethyl-1,2,4-triazole-3-thiol 4-(1,1-dioxothian-4-yl)-5-ethyl-…

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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) -0.10 3.84 -24.74 1 5 0 68 261.372 2 ↓
Mid Mid (pH 6-8) 0.62 3.71 -54.91 0 5 -1 65 260.364 2 ↓

Analogs

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Popular Name: 4-(1,1-dioxothian-4-yl)-5-isopropyl-1,2,4-triazole-3-thiol 4-(1,1-dioxothian-4-yl)-5-isopro…

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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) 0.38 4.21 -23.31 1 5 0 68 275.399 2 ↓
Mid Mid (pH 6-8) 1.11 4.16 -54.77 0 5 -1 65 274.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,1-dioxothian-4-yl)-1,2,4-triazole-3-thiol 4-(1,1-dioxothian-4-yl)-1,2,4-tr…

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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) -0.76 3.38 -20.31 1 5 0 68 233.318 1 ↓
Mid Mid (pH 6-8) -0.04 3.51 -47.32 0 5 -1 65 232.31 1 ↓

Parameters Provided:

ring.id = 89963
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 = 89963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89963&filter.purchasability=annotated

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