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ASINEX-ZINC03878173

 MMsINC code: MMs00291259
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OC)c([N+](=O)[O-])cc1OC)c1ccccc1
InChI:   InChI=1/C14H14N2O6S/c1-21-13-9-12(16(17)18)14(22-2)8-11(13)15-23(19,20)10-6-4-3-5-7-10/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=88.3875 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: 0.309612  Sterimol/B1: 2.49308  Sterimol/B2: 4.1869  Sterimol/B3: 5.04953
  Sterimol/B4: 9.70787  Sterimol/L: 12.4333 
 
 Surface and Volume Properties
  Accessible surface: 519.871  Positive charged surface: 295.541  Negative charged surface: 224.329  Volume: 280.25
  Hydrophobic surface: 359.384  Hydrophilic surface: 160.487
 
 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.