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PUBCHEM-ZINC03160519

 MMsINC code: MMs03003294
Type: Neutral
Formula: C8H8F3NO2S
SMILES:   S(=O)(=O)(Nc1ccccc1C(F)(F)F)C
InChI:   InChI=1/C8H8F3NO2S/c1-15(13,14)12-7-5-3-2-4-6(7)8(9,10)11/h2-5,12H,1H3

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Potential Energy
Epot(MMFF94)=33.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.217 g/mol  logS: -2.27941  SlogP: 2.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191912  Sterimol/B1: 1.969  Sterimol/B2: 4.24848  Sterimol/B3: 4.3566
  Sterimol/B4: 4.48683  Sterimol/L: 10.1175 
 
 Surface and Volume Properties
  Accessible surface: 369.958  Positive charged surface: 137.93  Negative charged surface: 232.028  Volume: 177.75
  Hydrophobic surface: 201.22  Hydrophilic surface: 168.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.