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PUBCHEM-ZINC05955612

 MMsINC code: MMs03459210
Type: Neutral
Formula: C4H8OS
SMILES:   S(=O)(CC)C=C
InChI:   InChI=1/C4H8OS/c1-3-6(5)4-2/h3H,1,4H2,2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.44138  SlogP: 0.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608644  Sterimol/B1: 2.50178  Sterimol/B2: 2.68675  Sterimol/B3: 3.1028
  Sterimol/B4: 3.10507  Sterimol/L: 9.9893 
 
 Surface and Volume Properties
  Accessible surface: 279.462  Positive charged surface: 175.996  Negative charged surface: 103.466  Volume: 105
  Hydrophobic surface: 171.05  Hydrophilic surface: 108.412
 
 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.