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PUBCHEM-ZINC02684983

 MMsINC code: MMs02909812
Type: Neutral
Formula: C11H12N2O8S
SMILES:   S(=O)(=O)(CC(OC(C)C)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O8S/c1-7(2)21-11(14)6-22(19,20)10-4-3-8(12(15)16)5-9(10)13(17)18/h3-5,7H,6H2,1-2H3

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Potential Energy
Epot(MMFF94)=80.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.289 g/mol  logS: -4.16862  SlogP: 1.2283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.048732  Sterimol/B1: 2.66163  Sterimol/B2: 2.7631  Sterimol/B3: 4.64307
  Sterimol/B4: 6.20059  Sterimol/L: 16.3222 
 
 Surface and Volume Properties
  Accessible surface: 513.317  Positive charged surface: 222.685  Negative charged surface: 290.633  Volume: 254.75
  Hydrophobic surface: 255.181  Hydrophilic surface: 258.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.