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PUBCHEM-ZINC00399153

 MMsINC code: MMs02675051
Type: Neutral
Formula: C8H18OS
SMILES:   S(=O)(CC(C)C)CC(C)C
InChI:   InChI=1/C8H18OS/c1-7(2)5-10(9)6-8(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.297 g/mol  logS: -1.31269  SlogP: 2.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103782  Sterimol/B1: 2.26061  Sterimol/B2: 2.94276  Sterimol/B3: 3.62818
  Sterimol/B4: 4.26058  Sterimol/L: 12.5473 
 
 Surface and Volume Properties
  Accessible surface: 383.546  Positive charged surface: 283.594  Negative charged surface: 99.9525  Volume: 178.375
  Hydrophobic surface: 284.132  Hydrophilic surface: 99.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.