UCSF

ZINC09012461

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 5th, 2007 27 Yes

Popular Name: 3-allylsulfanyl-9-hydroxy-7-(4-hydroxy-3,5-dimethoxy-phenyl)-2,4,10-triazabicyclo[4.4.0]deca-2,9,11- 3-allylsulfanyl-9-hydroxy-7-(4-h…

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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) 2.72 -0.98 -50.08 2 8 -1 120 388.425 6 ↓
Ref Reference (pH 7) 2.54 1.73 -42.5 2 8 -1 117 388.425 6 ↓
Mid Mid (pH 6-8) 2.71 2.15 -31.55 3 8 0 121 389.433 6 ↓
Mid Mid (pH 6-8) 2.27 0.94 -14.53 3 8 0 117 389.433 6 ↓
Mid Mid (pH 6-8) 2.71 1.72 -43.08 2 8 -1 120 388.425 6 ↓
Lo Low (pH 4.5-6) 2.08 3.67 -13.99 3 8 0 114 389.433 6 ↓
Lo Low (pH 4.5-6) 2.08 3.12 -19.98 3 8 0 114 389.433 6 ↓

Activity (Go SEA)

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