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PUBCHEM-ZINC01841231

 MMsINC code: MMs02821668
Type: Neutral
Formula: C6H12OS
SMILES:   S(C(=O)CC)CCC
InChI:   InChI=1/C6H12OS/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.21725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.70784  SlogP: 2.0662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431367  Sterimol/B1: 2.37499  Sterimol/B2: 2.37569  Sterimol/B3: 2.45697
  Sterimol/B4: 3.72026  Sterimol/L: 12.5259 
 
 Surface and Volume Properties
  Accessible surface: 339.381  Positive charged surface: 228.001  Negative charged surface: 111.38  Volume: 140.5
  Hydrophobic surface: 231.992  Hydrophilic surface: 107.389
 
 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.