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PUBCHEM-ZINC03635254

 MMsINC code: MMs03029386
Type: Neutral
Formula: C8H14S2
SMILES:   S(CC#CCSCC)CC
InChI:   InChI=1/C8H14S2/c1-3-9-7-5-6-8-10-4-2/h3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.70093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -3.15696  SlogP: 2.49601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200608  Sterimol/B1: 2.34369  Sterimol/B2: 2.37518  Sterimol/B3: 2.37525
  Sterimol/B4: 3.5093  Sterimol/L: 16.5764 
 
 Surface and Volume Properties
  Accessible surface: 441.16  Positive charged surface: 288.363  Negative charged surface: 152.797  Volume: 187.375
  Hydrophobic surface: 274.807  Hydrophilic surface: 166.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.