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PUBCHEM-ZINC05752130

 MMsINC code: MMs03371363
Type: Neutral
Formula: C8H10O3S2
SMILES:   s1c2S(=O)(=O)C(CC(O)c2cc1)C
InChI:   InChI=1/C8H10O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5,7,9H,4H2,1H3/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.297 g/mol  logS: -1.93942  SlogP: 1.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235939  Sterimol/B1: 1.969  Sterimol/B2: 4.10838  Sterimol/B3: 4.55043
  Sterimol/B4: 5.00153  Sterimol/L: 10.0512 
 
 Surface and Volume Properties
  Accessible surface: 357.204  Positive charged surface: 161.175  Negative charged surface: 196.029  Volume: 175.375
  Hydrophobic surface: 232.092  Hydrophilic surface: 125.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.