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PUBCHEM-ZINC02017975

 MMsINC code: MMs02853667
Type: Neutral
Formula: C8H14S2
SMILES:   S1CCSC12CC(CC2)C
InChI:   InChI=1/C8H14S2/c1-7-2-3-8(6-7)9-4-5-10-8/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -3.25024  SlogP: 2.9827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122438  Sterimol/B1: 2.51785  Sterimol/B2: 3.58049  Sterimol/B3: 3.67541
  Sterimol/B4: 4.27017  Sterimol/L: 11.0032 
 
 Surface and Volume Properties
  Accessible surface: 359.809  Positive charged surface: 255.527  Negative charged surface: 104.282  Volume: 171.875
  Hydrophobic surface: 274.914  Hydrophilic surface: 84.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.