UCSF
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Analogs

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Popular Name: [(3S)-3-[(3R)-3-methylthiomorpholin-4-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(3R)-3-methylthiomorpho…

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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) 0.58 3.07 -48.81 3 2 1 31 233.426 2 ↓
Hi High (pH 8-9.5) 0.58 3.26 -4.45 2 2 0 29 232.418 2 ↓
Lo Low (pH 4.5-6) 0.58 4.99 -121.64 4 2 2 32 234.434 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(3S)-3-methylthiomorpholin-4-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(3S)-3-methylthiomorpho…

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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) 0.58 2.94 -51.77 3 2 1 31 233.426 2 ↓
Hi High (pH 8-9.5) 0.58 2.53 -2.96 2 2 0 29 232.418 2 ↓
Lo Low (pH 4.5-6) 0.58 4.55 -127.33 4 2 2 32 234.434 2 ↓

Analogs

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Popular Name: [(3S)-3-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(2S,6R)-2,6-dimethylthi…

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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) 0.98 3.77 -50.87 3 2 1 31 247.453 2 ↓
Hi High (pH 8-9.5) 0.98 4.02 -4.02 2 2 0 29 246.445 2 ↓
Lo Low (pH 4.5-6) 0.98 5.79 -131.83 4 2 2 32 248.461 2 ↓

Analogs

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Popular Name: [(3S)-3-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(2S,6S)-2,6-dimethylthi…

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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) 0.98 4.23 -50.54 3 2 1 31 247.453 2 ↓
Hi High (pH 8-9.5) 0.98 4.47 -3.63 2 2 0 29 246.445 2 ↓
Lo Low (pH 4.5-6) 0.98 5.92 -128.17 4 2 2 32 248.461 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]tetrahydrothiophen-3-yl]methanamine [(3S)-3-[(2R,6R)-2,6-dimethylthi…

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) 0.98 4.67 -52.65 3 2 1 31 247.453 2 ↓
Hi High (pH 8-9.5) 0.98 3.91 -2.91 2 2 0 29 246.445 2 ↓
Lo Low (pH 4.5-6) 0.98 5.85 -130.22 4 2 2 32 248.461 2 ↓

Parameters Provided:

ring.id = 445279
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 = 445279 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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