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PUBCHEM-ZINC05921870

 MMsINC code: MMs03444210
Type: Neutral
Formula: C6H12OS
SMILES:   S(C(CC=O)C)CC
InChI:   InChI=1/C6H12OS/c1-3-8-6(2)4-5-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.15131  SlogP: 1.717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09814  Sterimol/B1: 2.67832  Sterimol/B2: 3.10164  Sterimol/B3: 3.26303
  Sterimol/B4: 4.42248  Sterimol/L: 10.694 
 
 Surface and Volume Properties
  Accessible surface: 330.195  Positive charged surface: 220.8  Negative charged surface: 109.395  Volume: 139.875
  Hydrophobic surface: 202.352  Hydrophilic surface: 127.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.