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PUBCHEM-ZINC05360201

 MMsINC code: MMs03248330
Type: Neutral
Formula: C8H16OS
SMILES:   S(C(C)C)C(=O)CC(C)C
InChI:   InChI=1/C8H16OS/c1-6(2)5-8(9)10-7(3)4/h6-7H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.281 g/mol  logS: -2.86372  SlogP: 2.7007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104094  Sterimol/B1: 2.21728  Sterimol/B2: 2.44329  Sterimol/B3: 4.08539
  Sterimol/B4: 4.55362  Sterimol/L: 12.303 
 
 Surface and Volume Properties
  Accessible surface: 382.034  Positive charged surface: 257.019  Negative charged surface: 125.015  Volume: 174.125
  Hydrophobic surface: 256.68  Hydrophilic surface: 125.354
 
 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.