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ALFAAESAR-ZINC02560460

 MMsINC code: MMs00023735
Type: Neutral
Formula: C6H14OS
SMILES:   S(CC(C)C)CCO
InChI:   InChI=1/C6H14OS/c1-6(2)5-8-4-3-7/h6-7H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.243 g/mol  logS: -1.11063  SlogP: 1.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623305  Sterimol/B1: 2.47439  Sterimol/B2: 2.80093  Sterimol/B3: 2.96823
  Sterimol/B4: 4.42084  Sterimol/L: 12.2967 
 
 Surface and Volume Properties
  Accessible surface: 347.927  Positive charged surface: 262.523  Negative charged surface: 85.403  Volume: 146.875
  Hydrophobic surface: 229.194  Hydrophilic surface: 118.733
 
 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.