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PUBCHEM-ZINC03164740

 MMsINC code: MMs03004020
Type: Neutral
Formula: C6H12O4S
SMILES:   S1(=O)(=O)CC(OCC)C(O)C1
InChI:   InChI=1/C6H12O4S/c1-2-10-6-4-11(8,9)3-5(6)7/h5-7H,2-4H2,1H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.224 g/mol  logS: -0.11786  SlogP: -0.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128785  Sterimol/B1: 3.17952  Sterimol/B2: 3.34439  Sterimol/B3: 3.99843
  Sterimol/B4: 4.2047  Sterimol/L: 10.8818 
 
 Surface and Volume Properties
  Accessible surface: 356.971  Positive charged surface: 226.506  Negative charged surface: 130.465  Volume: 153.75
  Hydrophobic surface: 205.184  Hydrophilic surface: 151.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.