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PUBCHEM-ZINC06567363

 MMsINC code: MMs03801353
Type: Neutral
Formula: C8H4F3NOS
SMILES:   S1NC(=O)c2cc(ccc12)C(F)(F)F
InChI:   InChI=1/C8H4F3NOS/c9-8(10,11)4-1-2-6-5(3-4)7(13)12-14-6/h1-3H,(H,12,13)

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Potential Energy
Epot(MMFF94)=44.8939 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: 0.0265258  Sterimol/B1: 2.6372  Sterimol/B2: 2.63894  Sterimol/B3: 3.14064
  Sterimol/B4: 5.23344  Sterimol/L: 10.8346 
 
 Surface and Volume Properties
  Accessible surface: 348.735  Positive charged surface: 109.809  Negative charged surface: 238.927  Volume: 158.375
  Hydrophobic surface: 160.926  Hydrophilic surface: 187.809
 
 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.