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PUBCHEM-ZINC03026367

 MMsINC code: MMs02982186
Type: Neutral
Formula: C13H18N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N2O6S/c1-4-21-13(16)12(9(2)3)14-22(19,20)11-7-5-10(6-8-11)15(17)18/h5-9,12,14H,4H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.0349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.361 g/mol  logS: -3.47922  SlogP: 1.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149734  Sterimol/B1: 2.44279  Sterimol/B2: 3.44417  Sterimol/B3: 3.84853
  Sterimol/B4: 9.41223  Sterimol/L: 13.8112 
 
 Surface and Volume Properties
  Accessible surface: 536.49  Positive charged surface: 280.01  Negative charged surface: 256.479  Volume: 283.375
  Hydrophobic surface: 308.534  Hydrophilic surface: 227.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.