UCSF

ZINC53446156

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2010 17 No

Popular Name: (1S)-N-[2-(1,4-thiazepan-4-yl)ethyl]-1-(2-thienyl)ethanamine (1S)-N-[2-(1,4-thiazepan-4-yl)et…

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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) 2.64 6.43 -41.18 2 2 1 20 271.475 5 ↓
Hi High (pH 8-9.5) 2.64 5.23 -2.67 1 2 0 15 270.467 5 ↓
Mid Mid (pH 6-8) 2.64 7.24 -37.13 2 2 1 16 271.475 5 ↓
Lo Low (pH 4.5-6) 2.64 8.44 -120.66 3 2 2 21 272.483 5 ↓

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Rings

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

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