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NCID-ZINC05616074

 MMsINC code: MMs02480749
Type: Neutral
Formula: C25H27N7O3S
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCCN(C
)C)cc1
InChI:   InChI=1/C25H27N7O3S/c1-32(2)15-14-28-24(33)20-8-5-7-19-22(18-6-3-4-9-21(18)30-23(19)20)29-16-10-12-17(13-11-16)36(34,35)31-25(26)27/h3-13H,14-15H2,1-2H3,(H,28,33)(H,29,30)(H4,26,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.603 g/mol  logS: -6.05759  SlogP: 2.59477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585496  Sterimol/B1: 3.88265  Sterimol/B2: 4.74858  Sterimol/B3: 5.73756
  Sterimol/B4: 6.36533  Sterimol/L: 22.4256 
 
 Surface and Volume Properties
  Accessible surface: 796.032  Positive charged surface: 517.51  Negative charged surface: 272.04  Volume: 459
  Hydrophobic surface: 533.27  Hydrophilic surface: 262.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02480750
NCID-ZINC05616074