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PUBCHEM-ZINC06096052

 MMsINC code: MMs03542152
Type: Neutral
Formula: C13H9F3N2O2S
SMILES:   S(CC(=O)C(F)(F)F)C=1N=C(CC(=O)N=1)c1ccccc1
InChI:   InChI=1/C13H9F3N2O2S/c14-13(15,16)10(19)7-21-12-17-9(6-11(20)18-12)8-4-2-1-3-5-8/h1-5H,6-7H2

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Potential Energy
Epot(MMFF94)=41.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.287 g/mol  logS: -5.14689  SlogP: 3.0465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0116192  Sterimol/B1: 2.63694  Sterimol/B2: 2.64019  Sterimol/B3: 3.4492
  Sterimol/B4: 6.17454  Sterimol/L: 16.3173 
 
 Surface and Volume Properties
  Accessible surface: 503.779  Positive charged surface: 200.793  Negative charged surface: 302.986  Volume: 248.625
  Hydrophobic surface: 245.399  Hydrophilic surface: 258.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.