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PUBCHEM-ZINC06101602

 MMsINC code: MMs03543550
Type: Neutral
Formula: C25H23BrN4O3S
SMILES:   Brc1cc(\C=N\C=2C(=O)N(N(C)C=2C)c2ccccc2)c(NS(=O)(=O)c2ccc(cc
2)C)cc1
InChI:   InChI=1/C25H23BrN4O3S/c1-17-9-12-22(13-10-17)34(32,33)28-23-14-11-20(26)15-19(23)16-27-24-18(2)29(3)30(25(24)31)21-7-5-4-6-8-21/h4-16,28H,1-3H3/b27-16+

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Potential Energy
Epot(MMFF94)=144.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.454 g/mol  logS: -7.16834  SlogP: 5.10232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180334  Sterimol/B1: 2.27238  Sterimol/B2: 2.27696  Sterimol/B3: 7.83032
  Sterimol/B4: 10.5275  Sterimol/L: 17.2455 
 
 Surface and Volume Properties
  Accessible surface: 749.898  Positive charged surface: 382.583  Negative charged surface: 367.315  Volume: 455.625
  Hydrophobic surface: 648.191  Hydrophilic surface: 101.707
 
 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: 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.