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NCID-ZINC04523130

 MMsINC code: MMs02389617
Type: Ionized
Formula: C24H20N5O4S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc(NC(=O)c3ccc(N=Nc4cc(C)c(N)cc4N)cc3)
cc2)cc1
InChI:   InChI=1/C24H21N5O4S/c1-14-10-23(22(26)13-21(14)25)29-28-18-6-2-15(3-7-18)24(30)27-19-8-4-17-12-20(34(31,32)33)9-5-16(17)11-19/h2-13H,25-26H2,1H3,(H,27,30)(H,31,32,33)/p-1/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.521 g/mol  logS: -6.84937  SlogP: 4.88442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155345  Sterimol/B1: 2.25884  Sterimol/B2: 2.53339  Sterimol/B3: 4.19646
  Sterimol/B4: 6.80444  Sterimol/L: 25.1345 
 
 Surface and Volume Properties
  Accessible surface: 768.689  Positive charged surface: 388.646  Negative charged surface: 369.825  Volume: 423.25
  Hydrophobic surface: 503.991  Hydrophilic surface: 264.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02389616
NCID-ZINC04523130