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PUBCHEM-ZINC05921874

 MMsINC code: MMs03444212
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9572 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: 0.113237  Sterimol/B1: 2.61004  Sterimol/B2: 3.10838  Sterimol/B3: 3.61497
  Sterimol/B4: 4.4678  Sterimol/L: 10.0782 
 
 Surface and Volume Properties
  Accessible surface: 333.547  Positive charged surface: 224.658  Negative charged surface: 108.889  Volume: 142.125
  Hydrophobic surface: 209.469  Hydrophilic surface: 124.078
 
 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.