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NCID-ZINC01585123

 MMsINC code: MMs02241603
Type: Neutral
Formula: C8H18O2S2
SMILES:   S(SC(C)(C)C)(=O)(=O)C(C)(C)C
InChI:   InChI=1/C8H18O2S2/c1-7(2,3)11-12(9,10)8(4,5)6/h1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.362 g/mol  logS: -2.76877  SlogP: 2.6464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187202  Sterimol/B1: 2.36387  Sterimol/B2: 2.54341  Sterimol/B3: 4.05748
  Sterimol/B4: 4.88144  Sterimol/L: 11.6532 
 
 Surface and Volume Properties
  Accessible surface: 395.724  Positive charged surface: 248.774  Negative charged surface: 146.951  Volume: 202.625
  Hydrophobic surface: 247.643  Hydrophilic surface: 148.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.