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PUBCHEM-ZINC05138419

 MMsINC code: MMs03210418
Type: Neutral
Formula: C6H14S
SMILES:   SC(CCC)CC
InChI:   InChI=1/C6H14S/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.55043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.244 g/mol  logS: -2.15218  SlogP: 2.4949  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121912  Sterimol/B1: 2.83437  Sterimol/B2: 2.838  Sterimol/B3: 3.12894
  Sterimol/B4: 4.32854  Sterimol/L: 10.9218 
 
 Surface and Volume Properties
  Accessible surface: 321.057  Positive charged surface: 221.886  Negative charged surface: 99.1711  Volume: 136.5
  Hydrophobic surface: 235.743  Hydrophilic surface: 85.314
 
 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.