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PUBCHEM-ZINC05138227

 MMsINC code: MMs03210225
Type: Neutral
Formula: C16H34S
SMILES:   SCCCCCCCCCCCCC(C)(C)C
InChI:   InChI=1/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.514 g/mol  logS: -7.80584  SlogP: 6.2534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241321  Sterimol/B1: 2.13894  Sterimol/B2: 2.37492  Sterimol/B3: 3.91425
  Sterimol/B4: 4.87431  Sterimol/L: 22.3973 
 
 Surface and Volume Properties
  Accessible surface: 620.311  Positive charged surface: 469.855  Negative charged surface: 150.456  Volume: 310.375
  Hydrophobic surface: 510.12  Hydrophilic surface: 110.191
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.