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COMGENEX-ZINC06739736

MMsINC code: MMs01198609

Type: Neutral
Formula: C21H17FN2O2S2
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2sccc2)cc1)c1cc(ccc1F)C
InChI:   InChI=1/C21H17FN2O2S2/c1-13-4-9-16(22)17(11-13)24-19(25)12-28-21(24)14-5-7-15(8-6-14)23-20(26)18-3-2-10-27-18/h2-11,21H,12H2,1H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -6.81589  SlogP: 5.32202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115464  Sterimol/B1: 2.36716  Sterimol/B2: 2.38935  Sterimol/B3: 5.82795
  Sterimol/B4: 8.97233  Sterimol/L: 16.4766 
 
 Surface and Volume Properties
  Accessible surface: 635.861  Positive charged surface: 311.53  Negative charged surface: 324.331  Volume: 364.125
  Hydrophobic surface: 520.878  Hydrophilic surface: 114.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.