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PUBCHEM-ZINC05377716

 MMsINC code: MMs03250942
Type: Neutral
Formula: C7H14O4S2+2
SMILES:   [S+](CC(O)=O)(C[S+](CC(O)=O)C)C
InChI:   InChI=1/C7H16O4S2/c1-12(3-6(8)9)5-13(2)4-7(10)11/h12-13H,3-5H2,1-2H3,(H,8,9)(H,10,11)/p+2

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Potential Energy
Epot(MMFF94)=180.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.317 g/mol  logS: -1.01072  SlogP: -0.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13119  Sterimol/B1: 2.29943  Sterimol/B2: 2.78445  Sterimol/B3: 3.81399
  Sterimol/B4: 7.26661  Sterimol/L: 12.5833 
 
 Surface and Volume Properties
  Accessible surface: 420.57  Positive charged surface: 250.711  Negative charged surface: 169.858  Volume: 198.875
  Hydrophobic surface: 203.325  Hydrophilic surface: 217.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs03250943
PUBCHEM-ZINC05377716