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PUBCHEM-ZINC05112689

 MMsINC code: MMs03201110
Type: Neutral
Formula: C7H12O6S
SMILES:   S(O)(=O)(=O)CC(O)COCC#CCO
InChI:   InChI=1/C7H12O6S/c8-3-1-2-4-13-5-7(9)6-14(10,11)12/h7-9H,3-6H2,(H,10,11,12)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=13.1785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.233 g/mol  logS: -0.27689  SlogP: -2.31829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405472  Sterimol/B1: 2.44956  Sterimol/B2: 3.1327  Sterimol/B3: 3.37402
  Sterimol/B4: 4.23119  Sterimol/L: 16.3509 
 
 Surface and Volume Properties
  Accessible surface: 449.411  Positive charged surface: 264.895  Negative charged surface: 184.516  Volume: 186.625
  Hydrophobic surface: 158.207  Hydrophilic surface: 291.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03201111
PUBCHEM-ZINC05112689