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ASINEX-ZINC00342284

 MMsINC code: MMs00121263
Type: Neutral
Formula: C6H14O2S
SMILES:   S(=O)(=O)(CC(C)C)CC
InChI:   InChI=1/C6H14O2S/c1-4-9(7,8)5-6(2)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.242 g/mol  logS: -0.75967  SlogP: 1.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999054  Sterimol/B1: 2.93511  Sterimol/B2: 3.37336  Sterimol/B3: 3.49065
  Sterimol/B4: 3.59163  Sterimol/L: 11.3267 
 
 Surface and Volume Properties
  Accessible surface: 340.539  Positive charged surface: 221.033  Negative charged surface: 119.505  Volume: 147.875
  Hydrophobic surface: 229.158  Hydrophilic surface: 111.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.