UCSF

ZINC04597345

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 12th, 2005 27 No

Popular Name: 8-(hydroxy-methoxy-methylene)-9-methyl-3-methylsulfanyl-7-(4-nitrophenyl)-2,4,10-triazabicyclo[4.4.0 8-(hydroxy-methoxy-methylene)-9-…

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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) 2.96 5.57 -103.98 0 9 -2 139 386.389 4 ↓
Mid Mid (pH 6-8) 2.96 -3.34 -24.57 2 9 0 133 388.405 4 ↓
Mid Mid (pH 6-8) 2.50 7.42 -39.23 1 9 -1 136 387.397 4 ↓
Mid Mid (pH 6-8) 2.50 6.89 -42.55 1 9 -1 136 387.397 4 ↓

Activity (Go SEA)

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