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PUBCHEM-ZINC05471401

 MMsINC code: MMs03279193
Type: Ionized
Formula: C11H14NO4S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])C)c1ccc(cc1)CC
InChI:   InChI=1/C11H15NO4S/c1-3-9-4-6-10(7-5-9)17(15,16)12(2)8-11(13)14/h4-7H,3,8H2,1-2H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=34.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.302 g/mol  logS: -2.54387  SlogP: -0.38063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131465  Sterimol/B1: 3.85706  Sterimol/B2: 4.17638  Sterimol/B3: 4.20333
  Sterimol/B4: 4.65005  Sterimol/L: 12.9577 
 
 Surface and Volume Properties
  Accessible surface: 438.337  Positive charged surface: 254.572  Negative charged surface: 183.764  Volume: 230.875
  Hydrophobic surface: 286.823  Hydrophilic surface: 151.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03279192
PUBCHEM-ZINC05471401