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PUBCHEM-ZINC02879563

 MMsINC code: MMs02951833
Type: Neutral
Formula: C20H22BrN3O4S
SMILES:   Brc1ccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)NCC=C)cc1C
InChI:   InChI=1/C20H22BrN3O4S/c1-4-11-22-20(26)16-7-5-6-8-18(16)23-19(25)13-24(29(3,27)28)15-9-10-17(21)14(2)12-15/h4-10,12H,1,11,13H2,2-3H3,(H,22,26)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.383 g/mol  logS: -5.18809  SlogP: 3.07802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849417  Sterimol/B1: 2.26266  Sterimol/B2: 5.76057  Sterimol/B3: 6.25872
  Sterimol/B4: 6.99442  Sterimol/L: 19.6634 
 
 Surface and Volume Properties
  Accessible surface: 718.523  Positive charged surface: 371.177  Negative charged surface: 347.346  Volume: 399.5
  Hydrophobic surface: 545.37  Hydrophilic surface: 173.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.