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PUBCHEM-ZINC04670120

 MMsINC code: MMs03150873
Type: Neutral
Formula: C12H15ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(OCC)=O)(C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15ClN2O6S/c1-4-21-11(16)12(2,3)14-22(19,20)8-5-6-9(13)10(7-8)15(17)18/h5-7,14H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.779 g/mol  logS: -4.13718  SlogP: 1.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119743  Sterimol/B1: 3.69749  Sterimol/B2: 3.83664  Sterimol/B3: 4.71782
  Sterimol/B4: 5.22838  Sterimol/L: 15.5921 
 
 Surface and Volume Properties
  Accessible surface: 527.069  Positive charged surface: 244.276  Negative charged surface: 282.793  Volume: 279.5
  Hydrophobic surface: 313.511  Hydrophilic surface: 213.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.