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PUBCHEM-ZINC05603516

 MMsINC code: MMs03321593
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1F)Cc1ccccc1
InChI:   InChI=1/C13H11FN2O4S/c14-12-7-6-11(16(17)18)8-13(12)15-21(19,20)9-10-4-2-1-3-5-10/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.07597  SlogP: 2.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725943  Sterimol/B1: 2.79677  Sterimol/B2: 4.09087  Sterimol/B3: 4.16691
  Sterimol/B4: 5.33162  Sterimol/L: 13.7321 
 
 Surface and Volume Properties
  Accessible surface: 486.169  Positive charged surface: 205.557  Negative charged surface: 280.612  Volume: 250
  Hydrophobic surface: 335.122  Hydrophilic surface: 151.047
 
 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.