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PUBCHEM-ZINC05922446

 MMsINC code: MMs03444558
Type: Neutral
Formula: C8H18OS
SMILES:   S(=O)(C(CC)C)C(CC)C
InChI:   InChI=1/C8H18OS/c1-5-7(3)10(9)8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8+,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.297 g/mol  logS: -1.56357  SlogP: 2.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234731  Sterimol/B1: 2.7405  Sterimol/B2: 3.21062  Sterimol/B3: 4.15786
  Sterimol/B4: 5.1209  Sterimol/L: 10.3375 
 
 Surface and Volume Properties
  Accessible surface: 365.451  Positive charged surface: 259.699  Negative charged surface: 105.752  Volume: 178.75
  Hydrophobic surface: 271.526  Hydrophilic surface: 93.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.