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PUBCHEM-ZINC05249555

 MMsINC code: MMs03228042
Type: Neutral
Formula: C13H9F3N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1[N+](=O)[O-])c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H9F3N2O4S/c14-13(15,16)9-4-3-5-10(8-9)23(21,22)17-11-6-1-2-7-12(11)18(19)20/h1-8,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.285 g/mol  logS: -4.8935  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282903  Sterimol/B1: 2.50294  Sterimol/B2: 3.8557  Sterimol/B3: 5.1466
  Sterimol/B4: 6.86344  Sterimol/L: 10.7077 
 
 Surface and Volume Properties
  Accessible surface: 475.651  Positive charged surface: 158.511  Negative charged surface: 317.139  Volume: 255.625
  Hydrophobic surface: 241.349  Hydrophilic surface: 234.302
 
 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.