UCSF

ZINC04353081

Substance Information

In ZINC since Heavy atoms Benign functionality
November 22nd, 2005 12 No

CAS Numbers: 1772-03-8 , 3416-24-8 , 7535-00-4

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) -3.35 -8.39 -50.33 7 6 1 126 180.18 5
Mid Mid (pH 6-8) -2.97 -8.64 -50.04 6 6 -1 130 178.164 4
Mid Mid (pH 6-8) -3.35 -8.69 -10.58 6 6 0 124 179.172 5
Mid Mid (pH 6-8) -2.97 -8.71 -27.27 7 6 0 132 179.172 4

Activity (Go SEA)

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