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ASINEX-ZINC00326552

 MMsINC code: MMs00119031
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(OC)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O6S/c1-21-12-8-7-10(9-13(12)22-2)15-23(19,20)14-6-4-3-5-11(14)16(17)18/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=90.787 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: 0.273398  Sterimol/B1: 2.82213  Sterimol/B2: 4.01146  Sterimol/B3: 5.32517
  Sterimol/B4: 7.18161  Sterimol/L: 12.5398 
 
 Surface and Volume Properties
  Accessible surface: 518.443  Positive charged surface: 309.421  Negative charged surface: 209.022  Volume: 278.5
  Hydrophobic surface: 375.418  Hydrophilic surface: 143.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.