UCSF
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Analogs

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Popular Name: [(3R)-3-methylthiomorpholin-4-yl]-piperazin-1-yl-methanone [(3R)-3-methylthiomorpholin-4-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) 0.25 3.95 -50.74 2 4 1 40 230.357 0 ↓
Mid Mid (pH 6-8) 0.25 2.66 -7.47 1 4 0 36 229.349 0 ↓

Analogs

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Popular Name: [(3S)-3-methylthiomorpholin-4-yl]-piperazin-1-yl-methanone [(3S)-3-methylthiomorpholin-4-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) 0.25 3.96 -50.14 2 4 1 40 230.357 0 ↓
Mid Mid (pH 6-8) 0.25 2.65 -7.21 1 4 0 36 229.349 0 ↓

Analogs

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Popular Name: [(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-piperazin-1-yl-methanone [(2S,6R)-2,6-dimethylthiomorphol…

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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) 0.65 4.83 -52.32 2 4 1 40 244.384 0 ↓
Mid Mid (pH 6-8) 0.65 3.27 -8.1 1 4 0 36 243.376 0 ↓

Analogs

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Popular Name: [(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-piperazin-1-yl-methanone [(2S,6S)-2,6-dimethylthiomorphol…

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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) 0.65 5.15 -51.6 2 4 1 40 244.384 0 ↓
Mid Mid (pH 6-8) 0.65 3.62 -7.76 1 4 0 36 243.376 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-piperazin-1-yl-methanone [(2R,6R)-2,6-dimethylthiomorphol…

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) 0.65 5.14 -52.18 2 4 1 40 244.384 0 ↓
Mid Mid (pH 6-8) 0.65 2.99 -8.35 1 4 0 36 243.376 0 ↓

Parameters Provided:

ring.id = 445298
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 = 445298 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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