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OTAVA-ZINC04291124

 MMsINC code: MMs02583494
Type: Neutral
Formula: C24H17BrN2O2S
SMILES:   Brc1ccc(cc1)COc1ccc(cc1OC)\C=C(/C#N)\c1sc2c(n1)cccc2
InChI:   InChI=1/C24H17BrN2O2S/c1-28-22-13-17(8-11-21(22)29-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-23(20)30-24/h2-13H,15H2,1H3/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.382 g/mol  logS: -7.4951  SlogP: 6.97698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265724  Sterimol/B1: 2.26325  Sterimol/B2: 2.79099  Sterimol/B3: 4.47786
  Sterimol/B4: 8.16785  Sterimol/L: 23.9221 
 
 Surface and Volume Properties
  Accessible surface: 742.773  Positive charged surface: 370.944  Negative charged surface: 371.829  Volume: 407.75
  Hydrophobic surface: 641.89  Hydrophilic surface: 100.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.