UCSF
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Analogs

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Popular Name: 2-(azetidin-3-ylsulfanyl)-1,3,4-thiadiazole 2-(azetidin-3-ylsulfanyl)-1,3,4-…

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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) 0.88 1.32 -44.36 2 3 1 42 174.274 2 ↓
Hi High (pH 8-9.5) 0.88 -0.37 -6.97 1 3 0 38 173.266 2 ↓

Analogs

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Popular Name: 2-(azetidin-3-ylsulfanyl)-5-methyl-1,3,4-thiadiazole hydrochloride 2-(azetidin-3-ylsulfanyl)-5-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.60 2.06 -44.3 2 3 1 42 188.301 2 ↓
Hi High (pH 8-9.5) 0.60 0.37 -7.18 1 3 0 38 187.293 2 ↓

Analogs

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Popular Name: 5-(azetidin-3-ylsulfanyl)-1,3,4-thiadiazol-2-amine 5-(azetidin-3-ylsulfanyl)-1,3,4-…

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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) 0.49 0.31 -44.97 4 4 1 68 189.289 2 ↓
Hi High (pH 8-9.5) 0.49 -1.48 -7.59 3 4 0 64 188.281 2 ↓

Parameters Provided:

ring.id = 371156
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 = 371156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=371156&filter.purchasability=annotated

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