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PUBCHEM-ZINC06528834

 MMsINC code: MMs03784580
Type: Neutral
Formula: C13H10F2N2O4S
SMILES:   S(=O)(=O)(NCc1cc(F)cc(F)c1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H10F2N2O4S/c14-10-5-9(6-11(15)7-10)8-16-22(20,21)13-4-2-1-3-12(13)17(18)19/h1-7,16H,8H2

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Potential Energy
Epot(MMFF94)=37.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.295 g/mol  logS: -4.37095  SlogP: 2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114685  Sterimol/B1: 2.25922  Sterimol/B2: 4.06274  Sterimol/B3: 4.98971
  Sterimol/B4: 5.73084  Sterimol/L: 14.0537 
 
 Surface and Volume Properties
  Accessible surface: 489.206  Positive charged surface: 194.485  Negative charged surface: 294.721  Volume: 252.375
  Hydrophobic surface: 359.173  Hydrophilic surface: 130.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.