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PUBCHEM-ZINC06095405

 MMsINC code: MMs03541478
Type: Neutral
Formula: C7H8O5S
SMILES:   S(O)(=O)(=O)c1ccccc1OCO
InChI:   InChI=1/C7H8O5S/c8-5-12-6-3-1-2-4-7(6)13(9,10)11/h1-4,8H,5H2,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=26.6251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.202 g/mol  logS: -0.98829  SlogP: -0.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693105  Sterimol/B1: 2.44244  Sterimol/B2: 2.81523  Sterimol/B3: 3.31784
  Sterimol/B4: 6.645  Sterimol/L: 10.3267 
 
 Surface and Volume Properties
  Accessible surface: 365.204  Positive charged surface: 191.784  Negative charged surface: 173.42  Volume: 158.5
  Hydrophobic surface: 178.699  Hydrophilic surface: 186.505
 
 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


MMs03541479
PUBCHEM-ZINC06095405