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NCID-ZINC04621016

 MMsINC code: MMs02392108
Type: Neutral
Formula: C8H18OS2
SMILES:   S(SC(C)(C)C)(=O)C(C)(C)C
InChI:   InChI=1/C8H18OS2/c1-7(2,3)10-11(9)8(4,5)6/h1-6H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.363 g/mol  logS: -2.91825  SlogP: 2.9803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175917  Sterimol/B1: 2.19453  Sterimol/B2: 2.73369  Sterimol/B3: 4.29979
  Sterimol/B4: 4.72879  Sterimol/L: 11.6364 
 
 Surface and Volume Properties
  Accessible surface: 396.601  Positive charged surface: 260.124  Negative charged surface: 136.478  Volume: 198
  Hydrophobic surface: 252.585  Hydrophilic surface: 144.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.