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PUBCHEM-ZINC00281120

 MMsINC code: MMs02650079
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChI:   InChI=1/C11H15NO4S/c1-11(2,3)17(15,16)8-9-4-6-10(7-5-9)12(13)14/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=62.9659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -3.24147  SlogP: 2.5745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854253  Sterimol/B1: 2.33343  Sterimol/B2: 2.37574  Sterimol/B3: 4.13347
  Sterimol/B4: 4.87349  Sterimol/L: 14.1635 
 
 Surface and Volume Properties
  Accessible surface: 447.866  Positive charged surface: 214.94  Negative charged surface: 232.926  Volume: 228.5
  Hydrophobic surface: 268.127  Hydrophilic surface: 179.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.