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ENAMINE-ZINC03217592

 MMsINC code: MMs01311183
Type: Neutral
Formula: C24H18F3N5O5S2
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O
)Nc2ncccn2)cc1
InChI:   InChI=1/C24H18F3N5O5S2/c25-24(26,27)17-5-2-6-19(15-17)31-39(36,37)21-7-1-4-16(14-21)22(33)30-18-8-10-20(11-9-18)38(34,35)32-23-28-12-3-13-29-23/h1-15,31H,(H,30,33)(H,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 577.564 g/mol  logS: -7.2397  SlogP: 4.6608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709173  Sterimol/B1: 2.17492  Sterimol/B2: 4.78466  Sterimol/B3: 5.99221
  Sterimol/B4: 7.4438  Sterimol/L: 21.3943 
 
 Surface and Volume Properties
  Accessible surface: 789.005  Positive charged surface: 368.654  Negative charged surface: 420.351  Volume: 453.5
  Hydrophobic surface: 457.026  Hydrophilic surface: 331.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.