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APOLLO-ZINC04100503

 MMsINC code: MMs00056778
Type: Neutral
Formula: C14H9F5O5S
SMILES:   S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H9F5O5S/c1-22-7-4-3-6(5-8(7)23-2)25(20,21)24-14-12(18)10(16)9(15)11(17)13(14)19/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.277 g/mol  logS: -5.05787  SlogP: 3.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127933  Sterimol/B1: 3.03204  Sterimol/B2: 4.50358  Sterimol/B3: 4.90679
  Sterimol/B4: 5.79576  Sterimol/L: 14.4207 
 
 Surface and Volume Properties
  Accessible surface: 498.416  Positive charged surface: 246.109  Negative charged surface: 252.307  Volume: 271.75
  Hydrophobic surface: 411.247  Hydrophilic surface: 87.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.