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PUBCHEM-ZINC01142162

 MMsINC code: MMs02778182
Type: Neutral
Formula: C22H22BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCc2ccncc2)cc1
InChI:   InChI=1/C22H22BrN3O3S/c1-17-2-4-19(5-3-17)15-26(30(28,29)21-8-6-20(23)7-9-21)16-22(27)25-14-18-10-12-24-13-11-18/h2-13H,14-16H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.406 g/mol  logS: -5.31298  SlogP: 4.19262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114903  Sterimol/B1: 2.35459  Sterimol/B2: 3.66812  Sterimol/B3: 6.05702
  Sterimol/B4: 8.62731  Sterimol/L: 16.8813 
 
 Surface and Volume Properties
  Accessible surface: 707.887  Positive charged surface: 381.812  Negative charged surface: 326.075  Volume: 414.25
  Hydrophobic surface: 587.348  Hydrophilic surface: 120.539
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.