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PUBCHEM-ZINC05765197

 MMsINC code: MMs03378748
Type: Ionized
Formula: C7H7O4S-
SMILES:   S(=O)(=O)([O-])c1ccc(O)cc1C
InChI:   InChI=1/C7H8O4S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=29.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -1.30499  SlogP: 0.60472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599715  Sterimol/B1: 2.40348  Sterimol/B2: 2.97675  Sterimol/B3: 3.10821
  Sterimol/B4: 6.13404  Sterimol/L: 9.93902 
 
 Surface and Volume Properties
  Accessible surface: 332.147  Positive charged surface: 137.202  Negative charged surface: 194.945  Volume: 150.875
  Hydrophobic surface: 180.533  Hydrophilic surface: 151.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03378747
PUBCHEM-ZINC05765197