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PUBCHEM-ZINC01084545

 MMsINC code: MMs02766518
Type: Neutral
Formula: C24H21BrN4O6S
SMILES:   Brc1c2c(ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc3nc(OC)nc(OC)c3)cc1)ccc
c2
InChI:   InChI=1/C24H21BrN4O6S/c1-33-22-13-20(27-24(28-22)34-2)29-36(31,32)17-10-8-16(9-11-17)26-21(30)14-35-19-12-7-15-5-3-4-6-18(15)23(19)25/h3-13H,14H2,1-2H3,(H,26,30)(H,27,28,29)

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Potential Energy
Epot(MMFF94)=77.6045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.424 g/mol  logS: -8.28968  SlogP: 4.2278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347248  Sterimol/B1: 2.31927  Sterimol/B2: 2.48358  Sterimol/B3: 6.25034
  Sterimol/B4: 8.65703  Sterimol/L: 23.2157 
 
 Surface and Volume Properties
  Accessible surface: 807.905  Positive charged surface: 459.04  Negative charged surface: 338.419  Volume: 461.375
  Hydrophobic surface: 628.508  Hydrophilic surface: 179.397
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.