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PUBCHEM-ZINC01015468

 MMsINC code: MMs02757141
Type: Neutral
Formula: C21H20BrN3O3S
SMILES:   Brc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1cccnc1
InChI:   InChI=1/C21H20BrN3O3S/c22-19-10-8-17(9-11-19)15-25(29(27,28)20-6-2-1-3-7-20)16-21(26)24-14-18-5-4-12-23-13-18/h1-13H,14-16H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.379 g/mol  logS: -4.83906  SlogP: 3.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724918  Sterimol/B1: 2.36424  Sterimol/B2: 2.94851  Sterimol/B3: 4.82759
  Sterimol/B4: 12.0206  Sterimol/L: 17.4632 
 
 Surface and Volume Properties
  Accessible surface: 688.914  Positive charged surface: 365.885  Negative charged surface: 323.029  Volume: 398.5
  Hydrophobic surface: 588.122  Hydrophilic surface: 100.792
 
 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.