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ALFAAESAR-ZINC05227337

 MMsINC code: MMs00025683
Type: Neutral
Formula: C5H12OS
SMILES:   S(=O)(C(C)(C)C)C
InChI:   InChI=1/C5H12OS/c1-5(2,3)7(4)6/h1-4H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -0.83282  SlogP: 1.1634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386971  Sterimol/B1: 2.0911  Sterimol/B2: 3.30897  Sterimol/B3: 4.00869
  Sterimol/B4: 4.57297  Sterimol/L: 8.84904 
 
 Surface and Volume Properties
  Accessible surface: 292.961  Positive charged surface: 186.273  Negative charged surface: 106.688  Volume: 124.875
  Hydrophobic surface: 209.818  Hydrophilic surface: 83.143
 
 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.