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PUBCHEM-ZINC01475690

 MMsINC code: MMs02811523
Type: Neutral
Formula: C12H12F3NO6S2
SMILES:   S(=O)(=O)(CC(OC(C)C)=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H12F3NO6S2/c1-7(2)22-11(17)6-24(20,21)10-4-3-8(23-12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.355 g/mol  logS: -5.53874  SlogP: 3.3519  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516848  Sterimol/B1: 2.39456  Sterimol/B2: 2.45469  Sterimol/B3: 5.10061
  Sterimol/B4: 6.47416  Sterimol/L: 17.6031 
 
 Surface and Volume Properties
  Accessible surface: 548.228  Positive charged surface: 209.326  Negative charged surface: 338.901  Volume: 280.5
  Hydrophobic surface: 233.016  Hydrophilic surface: 315.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.