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PUBCHEM-ZINC01530535

 MMsINC code: MMs02813356
Type: Neutral
Formula: C7H8O4S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)CO
InChI:   InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=17.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.20597  SlogP: 0.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537996  Sterimol/B1: 2.42012  Sterimol/B2: 2.71387  Sterimol/B3: 2.85452
  Sterimol/B4: 4.81547  Sterimol/L: 11.7917 
 
 Surface and Volume Properties
  Accessible surface: 353.306  Positive charged surface: 178.446  Negative charged surface: 174.86  Volume: 154.25
  Hydrophobic surface: 169.443  Hydrophilic surface: 183.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02813357
PUBCHEM-ZINC01530535