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PUBCHEM-ZINC05782636

 MMsINC code: MMs03383978
Type: Ionized
Formula: C7H7O4S-
SMILES:   S(=O)(=O)([O-])c1cccc(C)c1O
InChI:   InChI=1/C7H8O4S/c1-5-3-2-4-6(7(5)8)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=14.6179 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: 0.0559704  Sterimol/B1: 2.90784  Sterimol/B2: 3.04921  Sterimol/B3: 3.04937
  Sterimol/B4: 5.61919  Sterimol/L: 10.0696 
 
 Surface and Volume Properties
  Accessible surface: 331.323  Positive charged surface: 137.291  Negative charged surface: 194.032  Volume: 147.375
  Hydrophobic surface: 199.342  Hydrophilic surface: 131.981
 
 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:


MMs03383977
PUBCHEM-ZINC05782636