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IBS-ZINC02262003

 MMsINC code: MMs01817840
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-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9586 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: 0.155378  Sterimol/B1: 2.05105  Sterimol/B2: 3.25157  Sterimol/B3: 4.03945
  Sterimol/B4: 4.65643  Sterimol/L: 11.174 
 
 Surface and Volume Properties
  Accessible surface: 378.038  Positive charged surface: 193.835  Negative charged surface: 184.203  Volume: 186.5
  Hydrophobic surface: 212.471  Hydrophilic surface: 165.567
 
 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.