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PUBCHEM-ZINC01092357

 MMsINC code: MMs02768055
Type: Neutral
Formula: C24H21BrN4O3S
SMILES:   Brc1ccc(S(=O)(=O)NN2C(=N\C(=C/c3ccc(N(C)C)cc3)\C2=O)c2ccccc2
)cc1
InChI:   InChI=1/C24H21BrN4O3S/c1-28(2)20-12-8-17(9-13-20)16-22-24(30)29(23(26-22)18-6-4-3-5-7-18)27-33(31,32)21-14-10-19(25)11-15-21/h3-16,27H,1-2H3/b22-16-

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Potential Energy
Epot(MMFF94)=205.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.427 g/mol  logS: -7.43989  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857596  Sterimol/B1: 3.27871  Sterimol/B2: 3.61897  Sterimol/B3: 5.1799
  Sterimol/B4: 8.29896  Sterimol/L: 16.8401 
 
 Surface and Volume Properties
  Accessible surface: 690.66  Positive charged surface: 366.452  Negative charged surface: 324.208  Volume: 432.75
  Hydrophobic surface: 564.141  Hydrophilic surface: 126.519
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.