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ALFAAESAR-ZINC02390163

 MMsINC code: MMs00023152
Type: Neutral
Formula: C6H14S
SMILES:   S(CC(C)(C)C)C
InChI:   InChI=1/C6H14S/c1-6(2,3)5-7-4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.244 g/mol  logS: -1.51494  SlogP: 2.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264938  Sterimol/B1: 2.31695  Sterimol/B2: 2.37474  Sterimol/B3: 4.11619
  Sterimol/B4: 4.87449  Sterimol/L: 9.98816 
 
 Surface and Volume Properties
  Accessible surface: 321.515  Positive charged surface: 212.805  Negative charged surface: 108.71  Volume: 139.875
  Hydrophobic surface: 239.809  Hydrophilic surface: 81.706
 
 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.