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PUBCHEM-ZINC00168349

 MMsINC code: MMs02636114
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c1-10-7-8-12(9-11(10)2)15-21(19,20)14-6-4-3-5-13(14)16(17)18/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=71.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -4.78479  SlogP: 3.01244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293529  Sterimol/B1: 3.48726  Sterimol/B2: 4.01187  Sterimol/B3: 5.04874
  Sterimol/B4: 5.73829  Sterimol/L: 11.8605 
 
 Surface and Volume Properties
  Accessible surface: 489.854  Positive charged surface: 237.11  Negative charged surface: 252.743  Volume: 262.25
  Hydrophobic surface: 364.607  Hydrophilic surface: 125.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.