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PUBCHEM-ZINC02170321

 MMsINC code: MMs02879807
Type: Neutral
Formula: C7H5F3N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C7H5F3N2O4S/c8-7(9,10)4-1-2-6(17(11,15)16)5(3-4)12(13)14/h1-3H,(H2,11,15,16)

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Potential Energy
Epot(MMFF94)=30.4861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.187 g/mol  logS: -3.45827  SlogP: 1.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826305  Sterimol/B1: 2.68275  Sterimol/B2: 3.00626  Sterimol/B3: 3.25581
  Sterimol/B4: 6.15798  Sterimol/L: 11.0844 
 
 Surface and Volume Properties
  Accessible surface: 380.53  Positive charged surface: 107.044  Negative charged surface: 273.485  Volume: 176.625
  Hydrophobic surface: 95.1183  Hydrophilic surface: 285.4117
 
 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


MMs02879808
PUBCHEM-ZINC02170321