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APOLLO-ZINC03883616

 MMsINC code: MMs00056316
Type: Neutral
Formula: C18H12F5NO3S
SMILES:   S(Oc1c(F)c(F)c(F)c(F)c1F)(=O)(=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.354 g/mol  logS: -6.7624  SlogP: 4.369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178942  Sterimol/B1: 2.83864  Sterimol/B2: 3.74708  Sterimol/B3: 5.64439
  Sterimol/B4: 6.67966  Sterimol/L: 14.5295 
 
 Surface and Volume Properties
  Accessible surface: 557.258  Positive charged surface: 280.748  Negative charged surface: 269.293  Volume: 313
  Hydrophobic surface: 499.218  Hydrophilic surface: 58.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.