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NCID-ZINC00271471

 MMsINC code: MMs02213881
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H9FN2O4S/c13-9-5-1-2-6-10(9)14-20(18,19)12-8-4-3-7-11(12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.328 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: 0.173063  Sterimol/B1: 2.487  Sterimol/B2: 3.36144  Sterimol/B3: 4.77074
  Sterimol/B4: 6.31365  Sterimol/L: 11.9942 
 
 Surface and Volume Properties
  Accessible surface: 441.886  Positive charged surface: 177.533  Negative charged surface: 264.353  Volume: 231
  Hydrophobic surface: 312.146  Hydrophilic surface: 129.74
 
 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.