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PUBCHEM-ZINC05382695

 MMsINC code: MMs03253166
Type: Neutral
Formula: C4H8O6S2
SMILES:   S(OC1CS(=O)(=O)CC1O)(O)=O
InChI:   InChI=1/C4H8O6S2/c5-3-1-12(8,9)2-4(3)10-11(6)7/h3-5H,1-2H2,(H,6,7)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=33.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.234 g/mol  logS: -0.0726  SlogP: -2.2681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152054  Sterimol/B1: 2.55415  Sterimol/B2: 3.48231  Sterimol/B3: 3.51813
  Sterimol/B4: 4.48141  Sterimol/L: 10.7085 
 
 Surface and Volume Properties
  Accessible surface: 349.575  Positive charged surface: 187.883  Negative charged surface: 161.692  Volume: 147
  Hydrophobic surface: 111.61  Hydrophilic surface: 237.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03253167
PUBCHEM-ZINC05382695