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PUBCHEM-ZINC06485221

 MMsINC code: MMs03761365
Type: Neutral
Formula: C5H14O4S2
SMILES:   [SH](=O)(CCCS(O)(=O)=O)(C)C
InChI:   InChI=1/C5H14O4S2/c1-10(2,6)4-3-5-11(7,8)9/h10H,3-5H2,1-2H3,(H,7,8,9)

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Potential Energy
Epot(MMFF94)=158.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.295 g/mol  logS: -0.39108  SlogP: -1.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780383  Sterimol/B1: 2.1811  Sterimol/B2: 3.0473  Sterimol/B3: 3.14994
  Sterimol/B4: 4.64966  Sterimol/L: 12.7021 
 
 Surface and Volume Properties
  Accessible surface: 382.289  Positive charged surface: 209.206  Negative charged surface: 173.083  Volume: 166.75
  Hydrophobic surface: 199.929  Hydrophilic surface: 182.36
 
 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


MMs03761366
PUBCHEM-ZINC06485221