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APOLLO-ZINC02154422

 MMsINC code: MMs00050652
Type: Neutral
Formula: C15H9F3O2S
SMILES:   s1c(C(F)(F)F)c(cc1C(OCC#C)=O)-c1ccccc1
InChI:   InChI=1/C15H9F3O2S/c1-2-8-20-14(19)12-9-11(10-6-4-3-5-7-10)13(21-12)15(16,17)18/h1,3-7,9H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.295 g/mol  logS: -6.12778  SlogP: 4.53541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351337  Sterimol/B1: 2.79637  Sterimol/B2: 3.06582  Sterimol/B3: 4.32484
  Sterimol/B4: 4.75384  Sterimol/L: 16.9299 
 
 Surface and Volume Properties
  Accessible surface: 512.429  Positive charged surface: 184.451  Negative charged surface: 327.977  Volume: 256.875
  Hydrophobic surface: 356.337  Hydrophilic surface: 156.092
 
 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.