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KEYORGANICS-ZINC01393062

 MMsINC code: MMs02101129
Type: Neutral
Formula: C7H8O3S2
SMILES:   s1c2S(=O)(=O)CCC(O)c2cc1
InChI:   InChI=1/C7H8O3S2/c8-6-2-4-12(9,10)7-5(6)1-3-11-7/h1,3,6,8H,2,4H2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: -1.61221  SlogP: 1.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124221  Sterimol/B1: 2.83439  Sterimol/B2: 3.38586  Sterimol/B3: 3.97979
  Sterimol/B4: 4.66611  Sterimol/L: 10.1456 
 
 Surface and Volume Properties
  Accessible surface: 343.665  Positive charged surface: 145.537  Negative charged surface: 198.128  Volume: 160.25
  Hydrophobic surface: 231.887  Hydrophilic surface: 111.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.