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PUBCHEM-ZINC02243850

 MMsINC code: MMs02884567
Type: Neutral
Formula: C6H10O5S
SMILES:   S(O)(=O)(=O)CC(O)COCC#C
InChI:   InChI=1/C6H10O5S/c1-2-3-11-4-6(7)5-12(8,9)10/h1,6-7H,3-5H2,(H,8,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=12.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.207 g/mol  logS: -0.46984  SlogP: -1.68079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670966  Sterimol/B1: 2.23821  Sterimol/B2: 3.05641  Sterimol/B3: 3.46078
  Sterimol/B4: 3.88366  Sterimol/L: 14.0942 
 
 Surface and Volume Properties
  Accessible surface: 398.407  Positive charged surface: 198.026  Negative charged surface: 200.381  Volume: 161.375
  Hydrophobic surface: 199.345  Hydrophilic surface: 199.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02884568
PUBCHEM-ZINC02243850