UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1-oxo-1,4-thiazinan-4-yl)-[(2S)-piperazin-2-yl]methanone (1-oxo-1,4-thiazinan-4-yl)-[(2S)…

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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) -2.41 -1.93 -64.73 3 5 1 66 232.329 1 ↓
Mid Mid (pH 6-8) -2.41 -3.3 -19.37 2 5 0 61 231.321 1 ↓

Analogs

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Popular Name: (1-oxo-1,4-thiazinan-4-yl)-[(2R)-piperazin-2-yl]methanone (1-oxo-1,4-thiazinan-4-yl)-[(2R)…

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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) -2.41 -1.91 -63.95 3 5 1 66 232.329 1 ↓
Mid Mid (pH 6-8) -2.41 -3.26 -19 2 5 0 61 231.321 1 ↓

Analogs

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Popular Name: [(2S,5R)-5-methylpiperazin-2-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone [(2S,5R)-5-methylpiperazin-2-yl]…

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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) -1.73 -1.44 -56.02 3 5 1 66 246.356 1 ↓
Mid Mid (pH 6-8) -1.73 -2.6 -18.38 2 5 0 61 245.348 1 ↓

Analogs

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Popular Name: [(2S,5S)-5-methylpiperazin-2-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone [(2S,5S)-5-methylpiperazin-2-yl]…

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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) -1.73 -1.27 -62.31 3 5 1 66 246.356 1 ↓
Mid Mid (pH 6-8) -1.73 -2.54 -19.11 2 5 0 61 245.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-methylpiperazin-2-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone [(2R,5R)-5-methylpiperazin-2-yl]…

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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) -1.73 -1.24 -61.47 3 5 1 66 246.356 1 ↓
Mid Mid (pH 6-8) -1.73 -2.52 -18.85 2 5 0 61 245.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-methylpiperazin-2-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone [(2R,5S)-5-methylpiperazin-2-yl]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.73 -1.46 -58.75 3 5 1 66 246.356 1 ↓
Mid Mid (pH 6-8) -1.73 -2.76 -18.84 2 5 0 61 245.348 1 ↓

Parameters Provided:

ring.id = 279190
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 = 279190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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