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PUBCHEM-ZINC05670233

 MMsINC code: MMs03341649
Type: Neutral
Formula: C7H2F3N3O2S
SMILES:   s1nc2c(n1)cc(cc2[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H2F3N3O2S/c8-7(9,10)3-1-4-6(12-16-11-4)5(2-3)13(14)15/h1-2H

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Potential Energy
Epot(MMFF94)=66.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.172 g/mol  logS: -3.74141  SlogP: 2.9298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330421  Sterimol/B1: 2.6369  Sterimol/B2: 2.63923  Sterimol/B3: 3.35239
  Sterimol/B4: 6.28685  Sterimol/L: 9.88601 
 
 Surface and Volume Properties
  Accessible surface: 362.524  Positive charged surface: 122.758  Negative charged surface: 239.767  Volume: 161.625
  Hydrophobic surface: 64.3634  Hydrophilic surface: 298.1606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.