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IFLAB-ZINC00067814

 MMsINC code: MMs01972665
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O5S/c1-2-21-13-9-5-3-7-11(13)15-22(19,20)14-10-6-4-8-12(14)16(17)18/h3-10,15H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -4.21454  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934319  Sterimol/B1: 3.44236  Sterimol/B2: 3.7666  Sterimol/B3: 4.37244
  Sterimol/B4: 6.70355  Sterimol/L: 14.8132 
 
 Surface and Volume Properties
  Accessible surface: 513.533  Positive charged surface: 261.225  Negative charged surface: 252.308  Volume: 269.75
  Hydrophobic surface: 359.357  Hydrophilic surface: 154.176
 
 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.