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PUBCHEM-ZINC05782636

 MMsINC code: MMs03383977
Type: Neutral
Formula: C7H8O4S
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)

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Potential Energy
Epot(MMFF94)=19.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -1.23347  SlogP: 0.38162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534044  Sterimol/B1: 2.50905  Sterimol/B2: 2.93398  Sterimol/B3: 3.37087
  Sterimol/B4: 5.51662  Sterimol/L: 10.7314 
 
 Surface and Volume Properties
  Accessible surface: 342.03  Positive charged surface: 168.528  Negative charged surface: 173.502  Volume: 151.625
  Hydrophobic surface: 196.917  Hydrophilic surface: 145.113
 
 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


MMs03383978
PUBCHEM-ZINC05782636