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PUBCHEM-ZINC05914395

 MMsINC code: MMs03442239
Type: Neutral
Formula: C7H10O5S
SMILES:   S(O)(=O)(=O)CCCC#CC(OC)=O
InChI:   InChI=1/C7H10O5S/c1-12-7(8)5-3-2-4-6-13(9,10)11/h2,4,6H2,1H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=-0.877739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.218 g/mol  logS: -1.03119  SlogP: -0.734892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02762  Sterimol/B1: 3.04701  Sterimol/B2: 3.04711  Sterimol/B3: 3.16448
  Sterimol/B4: 3.41262  Sterimol/L: 15.4564 
 
 Surface and Volume Properties
  Accessible surface: 420.517  Positive charged surface: 241.212  Negative charged surface: 179.305  Volume: 173.75
  Hydrophobic surface: 226.203  Hydrophilic surface: 194.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03442240
PUBCHEM-ZINC05914395