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ALFAAESAR-ZINC01667598

 MMsINC code: MMs00021676
Type: Neutral
Formula: C4H8O3S
SMILES:   S(=O)(=O)(CC(=O)C)C
InChI:   InChI=1/C4H8O3S/c1-4(5)3-8(2,6)7/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.171 g/mol  logS: -0.04042  SlogP: -0.38  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980983  Sterimol/B1: 2.44214  Sterimol/B2: 3.03573  Sterimol/B3: 3.03662
  Sterimol/B4: 3.64743  Sterimol/L: 10.0675 
 
 Surface and Volume Properties
  Accessible surface: 298.464  Positive charged surface: 160.558  Negative charged surface: 137.906  Volume: 115
  Hydrophobic surface: 196.69  Hydrophilic surface: 101.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.