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ACROSORGANICS-ZINC04262098

 MMsINC code: MMs00017228
Type: Neutral
Formula: C6H12O2S2
SMILES:   S1CC(SCC1(O)C)(O)C
InChI:   InChI=1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.292 g/mol  logS: -2.0844  SlogP: 0.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198527  Sterimol/B1: 2.94335  Sterimol/B2: 3.02446  Sterimol/B3: 3.92742
  Sterimol/B4: 4.29397  Sterimol/L: 9.74117 
 
 Surface and Volume Properties
  Accessible surface: 336.907  Positive charged surface: 206.161  Negative charged surface: 130.746  Volume: 157.875
  Hydrophobic surface: 158.263  Hydrophilic surface: 178.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.