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KEYORGANICS-ZINC01404364

 MMsINC code: MMs02108658
Type: Neutral
Formula: C22H12F6N2O3S
SMILES:   S(=O)(=O)(c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1C#N)c1cc(ccc1)C(
F)(F)F
InChI:   InChI=1/C22H12F6N2O3S/c23-21(24,25)15-4-1-3-13(9-15)20(31)30-17-7-8-19(14(10-17)12-29)34(32,33)18-6-2-5-16(11-18)22(26,27)28/h1-11H,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.403 g/mol  logS: -7.78345  SlogP: 6.30398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737933  Sterimol/B1: 2.48466  Sterimol/B2: 3.45038  Sterimol/B3: 5.47993
  Sterimol/B4: 7.00811  Sterimol/L: 19.3208 
 
 Surface and Volume Properties
  Accessible surface: 673.011  Positive charged surface: 213.824  Negative charged surface: 459.187  Volume: 378.5
  Hydrophobic surface: 327.255  Hydrophilic surface: 345.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.