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PUBCHEM-ZINC02166558

 MMsINC code: MMs02879039
Type: Neutral
Formula: C6H14S
SMILES:   S(C(C)C)CCC
InChI:   InChI=1/C6H14S/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.02727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.244 g/mol  logS: -1.76582  SlogP: 2.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782872  Sterimol/B1: 2.75672  Sterimol/B2: 3.10328  Sterimol/B3: 3.15689
  Sterimol/B4: 3.56173  Sterimol/L: 11.3485 
 
 Surface and Volume Properties
  Accessible surface: 329.733  Positive charged surface: 234.261  Negative charged surface: 95.472  Volume: 140.125
  Hydrophobic surface: 240.197  Hydrophilic surface: 89.536
 
 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.