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PUBCHEM-ZINC02883732

 MMsINC code: MMs02953348
Type: Ionized
Formula: C11H14NO5S-
SMILES:   S(=O)(=O)(N(CC(=O)[O-])CC)c1ccc(OC)cc1
InChI:   InChI=1/C11H15NO5S/c1-3-12(8-11(13)14)18(15,16)10-6-4-9(17-2)5-7-10/h4-7H,3,8H2,1-2H3,(H,13,14)/p-1

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Potential Energy
Epot(MMFF94)=45.1788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.301 g/mol  logS: -1.93232  SlogP: -0.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124033  Sterimol/B1: 2.23434  Sterimol/B2: 3.04696  Sterimol/B3: 4.17318
  Sterimol/B4: 6.49459  Sterimol/L: 14.4275 
 
 Surface and Volume Properties
  Accessible surface: 464.51  Positive charged surface: 272.931  Negative charged surface: 191.578  Volume: 237.75
  Hydrophobic surface: 304.661  Hydrophilic surface: 159.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02953347
PUBCHEM-ZINC02883732