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PUBCHEM-ZINC05985533

 MMsINC code: MMs03477830
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C14H14N2O6S/c1-21-11-5-3-4-10(8-11)15-23(19,20)12-6-7-14(22-2)13(9-12)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -3.93771  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19118  Sterimol/B1: 2.22018  Sterimol/B2: 2.75242  Sterimol/B3: 5.98695
  Sterimol/B4: 8.21309  Sterimol/L: 13.8788 
 
 Surface and Volume Properties
  Accessible surface: 536.131  Positive charged surface: 317.668  Negative charged surface: 218.463  Volume: 280.25
  Hydrophobic surface: 368.004  Hydrophilic surface: 168.127
 
 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.