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APOLLO-ZINC04276996

 MMsINC code: MMs00057478
Type: Neutral
Formula: C8H16O2S
SMILES:   SCC(OCCCCCC)=O
InChI:   InChI=1/C8H16O2S/c1-2-3-4-5-6-10-8(9)7-11/h11H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.28 g/mol  logS: -3.06181  SlogP: 2.0397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02925  Sterimol/B1: 2.25403  Sterimol/B2: 2.3749  Sterimol/B3: 2.37577
  Sterimol/B4: 3.61799  Sterimol/L: 16.0495 
 
 Surface and Volume Properties
  Accessible surface: 422.396  Positive charged surface: 298.981  Negative charged surface: 123.416  Volume: 185.375
  Hydrophobic surface: 305.966  Hydrophilic surface: 116.43
 
 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.