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PUBCHEM-ZINC06293283

 MMsINC code: MMs03660803
Type: Neutral
Formula: C6H8O8S
SMILES:   S(OC1COC(=CC1O)C(O)=O)(O)(=O)=O
InChI:   InChI=1/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=12.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.188 g/mol  logS: -0.40002  SlogP: -2.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924109  Sterimol/B1: 2.47493  Sterimol/B2: 2.85727  Sterimol/B3: 4.34902
  Sterimol/B4: 5.06686  Sterimol/L: 12.2456 
 
 Surface and Volume Properties
  Accessible surface: 379.663  Positive charged surface: 206.807  Negative charged surface: 172.856  Volume: 166.625
  Hydrophobic surface: 85.4497  Hydrophilic surface: 294.2133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03660804
PUBCHEM-ZINC06293283