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PUBCHEM-ZINC01157206

 MMsINC code: MMs02780576
Type: Neutral
Formula: C22H22BrN3O3S
SMILES:   Brc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1cccnc1
InChI:   InChI=1/C22H22BrN3O3S/c1-17-4-10-21(11-5-17)30(28,29)26(15-18-6-8-20(23)9-7-18)16-22(27)25-14-19-3-2-12-24-13-19/h2-13H,14-16H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=67.154 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: 0.0788651  Sterimol/B1: 2.33938  Sterimol/B2: 2.8409  Sterimol/B3: 5.10966
  Sterimol/B4: 12.8324  Sterimol/L: 17.5621 
 
 Surface and Volume Properties
  Accessible surface: 722.696  Positive charged surface: 391.293  Negative charged surface: 331.403  Volume: 415.625
  Hydrophobic surface: 619.11  Hydrophilic surface: 103.586
 
 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.