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PUBCHEM-ZINC05754129

 MMsINC code: MMs03372009
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1F)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H11FN2O4S/c1-9-6-7-10(8-13(9)16(17)18)21(19,20)15-12-5-3-2-4-11(12)14/h2-8,15H,1H3

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Potential Energy
Epot(MMFF94)=68.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.2924  SlogP: 2.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207915  Sterimol/B1: 3.25336  Sterimol/B2: 3.8428  Sterimol/B3: 5.07181
  Sterimol/B4: 6.19897  Sterimol/L: 11.8281 
 
 Surface and Volume Properties
  Accessible surface: 469.778  Positive charged surface: 204.003  Negative charged surface: 265.775  Volume: 248.75
  Hydrophobic surface: 325.719  Hydrophilic surface: 144.059
 
 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.