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PUBCHEM-ZINC05759211

 MMsINC code: MMs03373198
Type: Neutral
Formula: C6H14OS
SMILES:   S(=O)(CCC(C)C)C
InChI:   InChI=1/C6H14OS/c1-6(2)4-5-8(3)7/h6H,4-5H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.41061  SlogP: 1.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108081  Sterimol/B1: 2.05441  Sterimol/B2: 3.16475  Sterimol/B3: 3.28811
  Sterimol/B4: 4.60501  Sterimol/L: 11.3727 
 
 Surface and Volume Properties
  Accessible surface: 341.464  Positive charged surface: 238.879  Negative charged surface: 102.586  Volume: 143.25
  Hydrophobic surface: 265.317  Hydrophilic surface: 76.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.