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PUBCHEM-ZINC05955614

 MMsINC code: MMs03459211
Type: Neutral
Formula: C5H10OS
SMILES:   S(=O)(CC=C)CC
InChI:   InChI=1/C5H10OS/c1-3-5-7(6)4-2/h3H,1,4-5H2,2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.67463  SlogP: 0.941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931055  Sterimol/B1: 2.92899  Sterimol/B2: 3.01898  Sterimol/B3: 3.05699
  Sterimol/B4: 3.45794  Sterimol/L: 11.0508 
 
 Surface and Volume Properties
  Accessible surface: 309.446  Positive charged surface: 211.078  Negative charged surface: 98.3674  Volume: 122.875
  Hydrophobic surface: 211.078  Hydrophilic surface: 98.368
 
 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.