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PUBCHEM-ZINC00340920

 MMsINC code: MMs02659221
Type: Ionized
Formula: C9H9O5S-
SMILES:   S(=O)(=O)(C)c1ccc(OCC(=O)[O-])cc1
InChI:   InChI=1/C9H10O5S/c1-15(12,13)8-4-2-7(3-5-8)14-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.232 g/mol  logS: -1.83224  SlogP: -0.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775996  Sterimol/B1: 2.44617  Sterimol/B2: 3.19009  Sterimol/B3: 4.21978
  Sterimol/B4: 4.29777  Sterimol/L: 13.6794 
 
 Surface and Volume Properties
  Accessible surface: 408.445  Positive charged surface: 184.085  Negative charged surface: 224.361  Volume: 187.75
  Hydrophobic surface: 235.434  Hydrophilic surface: 173.011
 
 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:


MMs02659220
PUBCHEM-ZINC00340920