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MAYBRIDGE-ZINC00161519

 MMsINC code: MMs02144248
Type: Ionized
Formula: C10H8F3O2S-
SMILES:   S(CCC(=O)[O-])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C10H9F3O2S/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15/h1-3,6H,4-5H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=26.3562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.232 g/mol  logS: -3.60104  SlogP: 2.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206209  Sterimol/B1: 2.56926  Sterimol/B2: 2.57193  Sterimol/B3: 2.59783
  Sterimol/B4: 5.35283  Sterimol/L: 14.6514 
 
 Surface and Volume Properties
  Accessible surface: 421.147  Positive charged surface: 151.398  Negative charged surface: 269.749  Volume: 197.5
  Hydrophobic surface: 189.996  Hydrophilic surface: 231.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02144247
MAYBRIDGE-ZINC00161519