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PUBCHEM-ZINC06445315

 MMsINC code: MMs03736443
Type: Neutral
Formula: C22H19BrN4OS
SMILES:   BrC=1C=CC2=NC(=NNC(=C2C=1)c1ccc(N2CCOCC2)cc1)c1sccc1
InChI:   InChI=1/C22H19BrN4OS/c23-16-5-8-19-18(14-16)21(25-26-22(24-19)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14,25H,9-12H2

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Potential Energy
Epot(MMFF94)=228.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.391 g/mol  logS: -6.80675  SlogP: 4.6593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301934  Sterimol/B1: 2.49719  Sterimol/B2: 2.85221  Sterimol/B3: 3.88174
  Sterimol/B4: 9.87605  Sterimol/L: 19.3202 
 
 Surface and Volume Properties
  Accessible surface: 679.359  Positive charged surface: 370.822  Negative charged surface: 308.538  Volume: 394.25
  Hydrophobic surface: 602.168  Hydrophilic surface: 77.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.