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PUBCHEM-ZINC06567367

 MMsINC code: MMs03801357
Type: Neutral
Formula: C8H4F3NOS
SMILES:   S1NC(=O)c2c1cc(cc2)C(F)(F)F
InChI:   InChI=1/C8H4F3NOS/c9-8(10,11)4-1-2-5-6(3-4)14-12-7(5)13/h1-3H,(H,12,13)

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Potential Energy
Epot(MMFF94)=44.6788 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: 0.024331  Sterimol/B1: 2.63756  Sterimol/B2: 2.63957  Sterimol/B3: 2.7434
  Sterimol/B4: 5.40087  Sterimol/L: 10.7373 
 
 Surface and Volume Properties
  Accessible surface: 347.166  Positive charged surface: 108.865  Negative charged surface: 238.3  Volume: 156.125
  Hydrophobic surface: 160.622  Hydrophilic surface: 186.544
 
 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.