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ALFAAESAR-ZINC01736639

 MMsINC code: MMs00022116
Type: Neutral
Formula: C7H16OS
SMILES:   S(CCCCC)CCO
InChI:   InChI=1/C7H16OS/c1-2-3-4-6-9-7-5-8/h8H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.27 g/mol  logS: -1.9393  SlogP: 1.9021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351408  Sterimol/B1: 2.17321  Sterimol/B2: 2.37517  Sterimol/B3: 2.37564
  Sterimol/B4: 3.31317  Sterimol/L: 14.8092 
 
 Surface and Volume Properties
  Accessible surface: 390.901  Positive charged surface: 302.235  Negative charged surface: 88.6657  Volume: 166.125
  Hydrophobic surface: 282.033  Hydrophilic surface: 108.868
 
 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.