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CHEMDIV-ZINC03670062

 MMsINC code: MMs00916409
Type: Neutral
Formula: C24H22BrN5O3S
SMILES:   Brc1cc([N+](=O)[O-])c(Sc2nnc(n2-c2ccccc2)COc2ccc(cc2)C(C)(C)
C)nc1
InChI:   InChI=1/C24H22BrN5O3S/c1-24(2,3)16-9-11-19(12-10-16)33-15-21-27-28-23(29(21)18-7-5-4-6-8-18)34-22-20(30(31)32)13-17(25)14-26-22/h4-14H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.442 g/mol  logS: -9.75167  SlogP: 6.6271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489194  Sterimol/B1: 2.798  Sterimol/B2: 4.85198  Sterimol/B3: 6.32237
  Sterimol/B4: 7.01818  Sterimol/L: 20.7215 
 
 Surface and Volume Properties
  Accessible surface: 791.933  Positive charged surface: 388.776  Negative charged surface: 403.157  Volume: 453.5
  Hydrophobic surface: 607.589  Hydrophilic surface: 184.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.