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IBS-ZINC04792613

 MMsINC code: MMs01893810
Type: Neutral
Formula: C8H14O2S2
SMILES:   S(C(C)(C)C)C1C=CS(=O)(=O)C1
InChI:   InChI=1/C8H14O2S2/c1-8(2,3)11-7-4-5-12(9,10)6-7/h4-5,7H,6H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=35.6061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.33 g/mol  logS: -2.09663  SlogP: 1.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156116  Sterimol/B1: 1.97291  Sterimol/B2: 3.26909  Sterimol/B3: 3.43903
  Sterimol/B4: 5.32022  Sterimol/L: 11.1758 
 
 Surface and Volume Properties
  Accessible surface: 377.973  Positive charged surface: 192.475  Negative charged surface: 185.498  Volume: 186
  Hydrophobic surface: 209.04  Hydrophilic surface: 168.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.