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PUBCHEM-ZINC05077773

 MMsINC code: MMs03197870
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1F)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11FN2O4S/c1-9-5-6-12(14)13(7-9)15-21(19,20)11-4-2-3-10(8-11)16(17)18/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.60585  SlogP: 2.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250606  Sterimol/B1: 3.52587  Sterimol/B2: 3.86994  Sterimol/B3: 5.23072
  Sterimol/B4: 6.40692  Sterimol/L: 11.6287 
 
 Surface and Volume Properties
  Accessible surface: 470.534  Positive charged surface: 192.62  Negative charged surface: 277.914  Volume: 248.125
  Hydrophobic surface: 319.388  Hydrophilic surface: 151.146
 
 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.