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PUBCHEM-ZINC04844782

 MMsINC code: MMs03178382
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H14N2O5S/c1-10-6-7-12(16(17)18)9-14(10)22(19,20)15-11-4-3-5-13(8-11)21-2/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.0478  SlogP: 2.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303995  Sterimol/B1: 2.17661  Sterimol/B2: 3.07877  Sterimol/B3: 5.84182
  Sterimol/B4: 8.08174  Sterimol/L: 12.1235 
 
 Surface and Volume Properties
  Accessible surface: 509.799  Positive charged surface: 260.128  Negative charged surface: 249.671  Volume: 272.5
  Hydrophobic surface: 343.76  Hydrophilic surface: 166.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.