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PUBCHEM-ZINC05921868

 MMsINC code: MMs03444208
Type: Neutral
Formula: C6H14S2
SMILES:   S(SCC)C(C)(C)C
InChI:   InChI=1/C6H14S2/c1-5-7-8-6(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.31 g/mol  logS: -2.99506  SlogP: 3.1862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173265  Sterimol/B1: 3.1354  Sterimol/B2: 3.26014  Sterimol/B3: 3.82628
  Sterimol/B4: 4.05891  Sterimol/L: 9.99133 
 
 Surface and Volume Properties
  Accessible surface: 336.738  Positive charged surface: 205.765  Negative charged surface: 130.973  Volume: 158.375
  Hydrophobic surface: 205.765  Hydrophilic surface: 130.973
 
 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.