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ALFAAESAR-ZINC04802679

 MMsINC code: MMs00025018
Type: Neutral
Formula: C6H12O2S
SMILES:   SCCC(OCCC)=O
InChI:   InChI=1/C6H12O2S/c1-2-4-8-6(7)3-5-9/h9H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.04625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: -1.39807  SlogP: 1.2595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0380218  Sterimol/B1: 2.37519  Sterimol/B2: 2.37525  Sterimol/B3: 2.84005
  Sterimol/B4: 3.04332  Sterimol/L: 13.5057 
 
 Surface and Volume Properties
  Accessible surface: 366.235  Positive charged surface: 248.015  Negative charged surface: 118.22  Volume: 148
  Hydrophobic surface: 248.046  Hydrophilic surface: 118.189
 
 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.