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ALFAAESAR-ZINC02242704

 MMsINC code: MMs00022878
Type: Neutral
Formula: C5H12OS
SMILES:   S(CCCCO)C
InChI:   InChI=1/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.11845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -0.78342  SlogP: 1.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548242  Sterimol/B1: 2.37472  Sterimol/B2: 2.37596  Sterimol/B3: 2.59582
  Sterimol/B4: 3.22029  Sterimol/L: 12.2807 
 
 Surface and Volume Properties
  Accessible surface: 327.244  Positive charged surface: 231.811  Negative charged surface: 95.4327  Volume: 128.5
  Hydrophobic surface: 233.298  Hydrophilic surface: 93.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.