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PUBCHEM-ZINC05379770

 MMsINC code: MMs03252211
Type: Neutral
Formula: C6H12OS
SMILES:   S(=O)(C(C)(C)C)C=C
InChI:   InChI=1/C6H12OS/c1-5-8(7)6(2,3)4/h5H,1H2,2-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -1.0958  SlogP: 1.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260749  Sterimol/B1: 2.0406  Sterimol/B2: 2.57422  Sterimol/B3: 4.05729
  Sterimol/B4: 5.21102  Sterimol/L: 9.93318 
 
 Surface and Volume Properties
  Accessible surface: 315.808  Positive charged surface: 190.058  Negative charged surface: 125.75  Volume: 138.75
  Hydrophobic surface: 182.039  Hydrophilic surface: 133.769
 
 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.