UCSF

ZINC69138865

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2011 17 No

Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[[(1S,2R)-2-methylcyclopropyl]methyl]-1,1-dioxo-thian-3-amine (3S)-3-(aminomethyl)-N-methyl-N-…

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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) 0.49 0.7 -45.36 3 4 1 65 261.411 4 ↓
Mid Mid (pH 6-8) 0.49 -0.08 -9.26 2 4 0 63 260.403 4 ↓
Mid Mid (pH 6-8) 0.49 2.24 -46.83 3 4 1 65 261.411 4 ↓
Lo Low (pH 4.5-6) 0.49 2.64 -130.23 4 4 2 66 262.419 4 ↓

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

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