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PUBCHEM-ZINC06381301

 MMsINC code: MMs03695616
Type: Neutral
Formula: C6H14O5S2
SMILES:   S(=O)(=O)(CC(S(O)(=O)=O)CCC)C
InChI:   InChI=1/C6H14O5S2/c1-3-4-6(13(9,10)11)5-12(2,7)8/h6H,3-5H2,1-2H3,(H,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=6.02761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.305 g/mol  logS: -0.76646  SlogP: -0.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130111  Sterimol/B1: 2.44252  Sterimol/B2: 2.62123  Sterimol/B3: 3.78023
  Sterimol/B4: 6.72247  Sterimol/L: 11.4686 
 
 Surface and Volume Properties
  Accessible surface: 396.53  Positive charged surface: 216.26  Negative charged surface: 180.271  Volume: 183.5
  Hydrophobic surface: 210.086  Hydrophilic surface: 186.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03695617
PUBCHEM-ZINC06381301