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ENAMINE-ZINC03200713

 MMsINC code: MMs01304264
Type: Neutral
Formula: C15H9F6NO2S
SMILES:   S(Cc1cc(ccc1[N+](=O)[O-])C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C15H9F6NO2S/c16-14(17,18)10-1-4-12(5-2-10)25-8-9-7-11(15(19,20)21)3-6-13(9)22(23)24/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=104.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.296 g/mol  logS: -7.07751  SlogP: 6.8141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636182  Sterimol/B1: 2.88335  Sterimol/B2: 4.23403  Sterimol/B3: 4.80389
  Sterimol/B4: 5.99422  Sterimol/L: 15.8975 
 
 Surface and Volume Properties
  Accessible surface: 538.984  Positive charged surface: 144.91  Negative charged surface: 394.074  Volume: 278.25
  Hydrophobic surface: 237.439  Hydrophilic surface: 301.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.