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PUBCHEM-ZINC06567283

 MMsINC code: MMs03801278
Type: Neutral
Formula: C8H4F3NOS
SMILES:   S1NC(=O)c2c1c(ccc2)C(F)(F)F
InChI:   InChI=1/C8H4F3NOS/c9-8(10,11)5-3-1-2-4-6(5)14-12-7(4)13/h1-3H,(H,12,13)

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Potential Energy
Epot(MMFF94)=39.0513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.186 g/mol  logS: -3.86972  SlogP: 2.7674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328317  Sterimol/B1: 2.51978  Sterimol/B2: 2.63731  Sterimol/B3: 2.63981
  Sterimol/B4: 6.37046  Sterimol/L: 10.2261 
 
 Surface and Volume Properties
  Accessible surface: 344.181  Positive charged surface: 115.872  Negative charged surface: 228.309  Volume: 158.625
  Hydrophobic surface: 163.108  Hydrophilic surface: 181.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.