UCSF

ZINC12501985

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 12 No

CAS Numbers: 1140844-63-8 , 189302-40-7 , 291758-32-2

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) -3.98 -1.49 -45.11 7 7 0 138 176.176 5
Hi High (pH 8-9.5) -3.98 -1.79 -55 7 7 0 138 176.176 5
Hi High (pH 8-9.5) -3.98 -1.84 -45.4 6 7 -1 137 175.168 5
Hi High (pH 8-9.5) -3.85 -1.79 -55.66 7 7 0 136 176.176 6

Activity (Go SEA)

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