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PUBCHEM-ZINC04578185

 MMsINC code: MMs03137202
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9FN2O4S/c13-9-4-6-10(7-5-9)14-20(18,19)12-3-1-2-11(8-12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.278 g/mol  logS: -4.13193  SlogP: 2.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231194  Sterimol/B1: 2.99586  Sterimol/B2: 4.67031  Sterimol/B3: 4.99031
  Sterimol/B4: 5.66516  Sterimol/L: 11.189 
 
 Surface and Volume Properties
  Accessible surface: 458.438  Positive charged surface: 184.735  Negative charged surface: 273.703  Volume: 233.375
  Hydrophobic surface: 295.484  Hydrophilic surface: 162.954
 
 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.