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PUBCHEM-ZINC05439932

 MMsINC code: MMs03269657
Type: Neutral
Formula: C5H10OS
SMILES:   S(C(C=O)(C)C)C
InChI:   InChI=1/C5H10OS/c1-5(2,4-6)7-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.26939  SlogP: 1.3269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321095  Sterimol/B1: 2.31226  Sterimol/B2: 2.44467  Sterimol/B3: 4.16474
  Sterimol/B4: 4.9178  Sterimol/L: 9.07708 
 
 Surface and Volume Properties
  Accessible surface: 288.902  Positive charged surface: 165.017  Negative charged surface: 123.884  Volume: 122.625
  Hydrophobic surface: 171.394  Hydrophilic surface: 117.508
 
 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.