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PUBCHEM-ZINC06036728

 MMsINC code: MMs03506619
Type: Neutral
Formula: C5H10OS
SMILES:   S(CC(C=O)C)C
InChI:   InChI=1/C5H10OS/c1-5(3-6)4-7-2/h3,5H,4H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=12.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -0.69866  SlogP: 1.1844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116865  Sterimol/B1: 2.19587  Sterimol/B2: 2.58138  Sterimol/B3: 3.07884
  Sterimol/B4: 4.77917  Sterimol/L: 9.93637 
 
 Surface and Volume Properties
  Accessible surface: 306.294  Positive charged surface: 187.77  Negative charged surface: 118.524  Volume: 122.875
  Hydrophobic surface: 197.104  Hydrophilic surface: 109.19
 
 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.