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PUBCHEM-ZINC01475708

 MMsINC code: MMs02811533
Type: Neutral
Formula: C12H14N2O6S
SMILES:   S(=O)(=O)(CC(=O)N1CCOCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14N2O6S/c15-12(13-5-7-20-8-6-13)9-21(18,19)11-4-2-1-3-10(11)14(16)17/h1-4H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.318 g/mol  logS: -2.67386  SlogP: 0.2273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124574  Sterimol/B1: 2.94849  Sterimol/B2: 4.29526  Sterimol/B3: 4.50696
  Sterimol/B4: 5.2002  Sterimol/L: 14.7351 
 
 Surface and Volume Properties
  Accessible surface: 491.37  Positive charged surface: 284.077  Negative charged surface: 207.294  Volume: 254.625
  Hydrophobic surface: 346.12  Hydrophilic surface: 145.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.