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CHEMBLOCK-ZINC02545673

 MMsINC code: MMs00532858
Type: Neutral
Formula: C11H22O2S
SMILES:   S(CCCCCCC(O)=O)CCCC
InChI:   InChI=1/C11H22O2S/c1-2-3-9-14-10-7-5-4-6-8-11(12)13/h2-10H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.231203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.361 g/mol  logS: -2.62491  SlogP: 3.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181862  Sterimol/B1: 2.37512  Sterimol/B2: 2.37593  Sterimol/B3: 2.82675
  Sterimol/B4: 3.53035  Sterimol/L: 19.7233 
 
 Surface and Volume Properties
  Accessible surface: 506.785  Positive charged surface: 376.096  Negative charged surface: 130.689  Volume: 236
  Hydrophobic surface: 353.143  Hydrophilic surface: 153.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00532859
CHEMBLOCK-ZINC02545673