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KEYORGANICS-ZINC03997651

 MMsINC code: MMs02114535
Type: Neutral
Formula: C11H16N2O6S
SMILES:   S(=O)(=O)(Nc1c([N+](=O)[O-])cccc1OCCOCC)C
InChI:   InChI=1/C11H16N2O6S/c1-3-18-7-8-19-10-6-4-5-9(13(14)15)11(10)12-20(2,16)17/h4-6,12H,3,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.323 g/mol  logS: -2.53332  SlogP: 1.3816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134643  Sterimol/B1: 2.10244  Sterimol/B2: 4.67923  Sterimol/B3: 5.24275
  Sterimol/B4: 5.86731  Sterimol/L: 14.516 
 
 Surface and Volume Properties
  Accessible surface: 511.648  Positive charged surface: 304.397  Negative charged surface: 207.251  Volume: 256.25
  Hydrophobic surface: 348.56  Hydrophilic surface: 163.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.