UCSF

ZINC69761945

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 14 No

Popular Name: (3S)-4-[(3R)-azepan-3-yl]-3-methyl-thiomorpholine (3S)-4-[(3R)-azepan-3-yl]-3-meth…

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Download: MOL2 SDF SMILES Flexibase

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) 1.39 2.49 -1.63 1 2 0 15 214.378 1 ↓
Mid Mid (pH 6-8) 1.39 4.44 -32.26 2 2 1 16 215.386 1 ↓
Mid Mid (pH 6-8) 1.39 3.76 -40.69 2 2 1 20 215.386 1 ↓
Lo Low (pH 4.5-6) 1.39 5.71 -109.06 3 2 2 21 216.394 1 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.