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PUBCHEM-ZINC00561742

 MMsINC code: MMs02703717
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(CCC(=O)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N2O4S/c16-13(14-6-8-19-9-7-14)5-10-20-12-3-1-11(2-4-12)15(17)18/h1-4H,5-10H2

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Potential Energy
Epot(MMFF94)=69.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -3.43649  SlogP: 1.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222786  Sterimol/B1: 2.96861  Sterimol/B2: 3.06169  Sterimol/B3: 3.1643
  Sterimol/B4: 5.04642  Sterimol/L: 17.4317 
 
 Surface and Volume Properties
  Accessible surface: 522.489  Positive charged surface: 312.72  Negative charged surface: 209.769  Volume: 265.875
  Hydrophobic surface: 361.888  Hydrophilic surface: 160.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.