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PUBCHEM-ZINC00943978

 MMsINC code: MMs02743994
Type: Neutral
Formula: C26H23BrN4O4S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)-c1ccc
cc1
InChI:   InChI=1/C26H23BrN4O4S/c1-17-14-25(29-18(2)28-17)31-36(33,34)22-11-9-21(10-12-22)30-26(32)16-35-24-13-8-20(15-23(24)27)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,30,32)(H,28,29,31)

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Potential Energy
Epot(MMFF94)=98.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.464 g/mol  logS: -8.1301  SlogP: 5.34124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313924  Sterimol/B1: 2.20631  Sterimol/B2: 2.40922  Sterimol/B3: 6.52531
  Sterimol/B4: 8.12935  Sterimol/L: 24.4757 
 
 Surface and Volume Properties
  Accessible surface: 823.549  Positive charged surface: 402.695  Negative charged surface: 410.829  Volume: 473
  Hydrophobic surface: 665.373  Hydrophilic surface: 158.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.