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NCID-ZINC01612249

 MMsINC code: MMs02262663
Type: Neutral
Formula: C9H6F3NO2S
SMILES:   s1c2c(C3N(C3C2O)C(=O)C(F)(F)F)cc1
InChI:   InChI=1/C9H6F3NO2S/c10-9(11,12)8(15)13-4-3-1-2-16-7(3)6(14)5(4)13/h1-2,4-6,14H/t4-,5-,6-,13?/m1/s1

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Potential Energy
Epot(MMFF94)=110.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.212 g/mol  logS: -2.38338  SlogP: 2.2202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217278  Sterimol/B1: 2.38965  Sterimol/B2: 3.35804  Sterimol/B3: 3.44303
  Sterimol/B4: 5.90697  Sterimol/L: 10.9248 
 
 Surface and Volume Properties
  Accessible surface: 391.413  Positive charged surface: 151.432  Negative charged surface: 239.981  Volume: 183.125
  Hydrophobic surface: 208.727  Hydrophilic surface: 182.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.