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ALFAAESAR-ZINC05048572

 MMsINC code: MMs00025208
Type: Neutral
Formula: C6H13O2S+
SMILES:   [S+](CC(OCC)=O)(C)C
InChI:   InChI=1/C6H13O2S/c1-4-8-6(7)5-9(2)3/h4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.234 g/mol  logS: -1.18742  SlogP: 0.4274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540936  Sterimol/B1: 2.57132  Sterimol/B2: 3.18779  Sterimol/B3: 3.19597
  Sterimol/B4: 3.95187  Sterimol/L: 12.4715 
 
 Surface and Volume Properties
  Accessible surface: 361.926  Positive charged surface: 265.427  Negative charged surface: 96.4995  Volume: 151.125
  Hydrophobic surface: 243.041  Hydrophilic surface: 118.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.