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ENAMINE-ZINC03328155

 MMsINC code: MMs01374782
Type: Neutral
Formula: C23H17BrN4O3S
SMILES:   Brc1ccc(S(=O)(=O)c2c3nc4c(nc3n(c2N)-c2ccc(OC)cc2)cccc4)cc1
InChI:   InChI=1/C23H17BrN4O3S/c1-31-16-10-8-15(9-11-16)28-22(25)21(32(29,30)17-12-6-14(24)7-13-17)20-23(28)27-19-5-3-2-4-18(19)26-20/h2-13H,25H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.384 g/mol  logS: -7.50773  SlogP: 4.7598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119013  Sterimol/B1: 4.086  Sterimol/B2: 5.27822  Sterimol/B3: 5.74424
  Sterimol/B4: 9.28171  Sterimol/L: 16.6418 
 
 Surface and Volume Properties
  Accessible surface: 722.801  Positive charged surface: 360.491  Negative charged surface: 362.31  Volume: 410.375
  Hydrophobic surface: 597.312  Hydrophilic surface: 125.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.