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ALFAAESAR-ZINC01723867

 MMsINC code: MMs00022080
Type: Neutral
Formula: C5H12OS
SMILES:   S(CCCO)CC
InChI:   InChI=1/C5H12OS/c1-2-7-5-3-4-6/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.19699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.216 g/mol  logS: -0.90886  SlogP: 1.1219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502809  Sterimol/B1: 2.37499  Sterimol/B2: 2.3757  Sterimol/B3: 2.66205
  Sterimol/B4: 2.8438  Sterimol/L: 12.2755 
 
 Surface and Volume Properties
  Accessible surface: 325.604  Positive charged surface: 246.115  Negative charged surface: 79.4888  Volume: 127.75
  Hydrophobic surface: 218.132  Hydrophilic surface: 107.472
 
 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.