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PUBCHEM-ZINC00988000

 MMsINC code: MMs02750456
Type: Neutral
Formula: C24H16BrN3O2S
SMILES:   Brc1c2n(nc1-c1ccccc1)C(c1ccccc1)=C(S(=O)(=O)c1ccccc1)C=N2
InChI:   InChI=1/C24H16BrN3O2S/c25-21-22(17-10-4-1-5-11-17)27-28-23(18-12-6-2-7-13-18)20(16-26-24(21)28)31(29,30)19-14-8-3-9-15-19/h1-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.381 g/mol  logS: -8.15729  SlogP: 5.53659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099014  Sterimol/B1: 3.4354  Sterimol/B2: 5.44179  Sterimol/B3: 5.53322
  Sterimol/B4: 7.26141  Sterimol/L: 17.5283 
 
 Surface and Volume Properties
  Accessible surface: 677.216  Positive charged surface: 301.047  Negative charged surface: 376.169  Volume: 402.25
  Hydrophobic surface: 593.684  Hydrophilic surface: 83.532
 
 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.