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PUBCHEM-ZINC05132103

 MMsINC code: MMs03207063
Type: Neutral
Formula: C5H8OS
SMILES:   S=C(CC(=O)C)C
InChI:   InChI=1/C5H8OS/c1-4(6)3-5(2)7/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.184 g/mol  logS: -1.40316  SlogP: 1.3553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0683632  Sterimol/B1: 2.40798  Sterimol/B2: 2.56985  Sterimol/B3: 2.59431
  Sterimol/B4: 4.57016  Sterimol/L: 9.3607 
 
 Surface and Volume Properties
  Accessible surface: 288.407  Positive charged surface: 165.233  Negative charged surface: 123.174  Volume: 115.875
  Hydrophobic surface: 200.6  Hydrophilic surface: 87.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.