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NCID-ZINC05616074

 MMsINC code: MMs02480750
Type: Ionized
Formula: C25H28N7O3S+
SMILES:   S(=O)(=O)(NC(N)=N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)NCC[NH
+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.611 g/mol  logS: -6.0332  SlogP: 1.17767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481821  Sterimol/B1: 2.63622  Sterimol/B2: 5.50613  Sterimol/B3: 6.04911
  Sterimol/B4: 6.14899  Sterimol/L: 22.3518 
 
 Surface and Volume Properties
  Accessible surface: 807.258  Positive charged surface: 515.899  Negative charged surface: 284.927  Volume: 466.875
  Hydrophobic surface: 493.989  Hydrophilic surface: 313.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02480749
NCID-ZINC05616074