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PUBCHEM-ZINC04557312

 MMsINC code: MMs03133868
Type: Neutral
Formula: C14H20N2O6S
SMILES:   S(=O)(=O)(C(CCCCCC)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H20N2O6S/c1-3-4-5-6-7-11(2)23(21,22)14-9-8-12(15(17)18)10-13(14)16(19)20/h8-11H,3-7H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.388 g/mol  logS: -6.0231  SlogP: 3.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587825  Sterimol/B1: 3.18361  Sterimol/B2: 3.35247  Sterimol/B3: 4.05559
  Sterimol/B4: 5.78037  Sterimol/L: 18.5645 
 
 Surface and Volume Properties
  Accessible surface: 553.832  Positive charged surface: 286.546  Negative charged surface: 267.286  Volume: 296.375
  Hydrophobic surface: 335.431  Hydrophilic surface: 218.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.