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NCID-ZINC04523130

 MMsINC code: MMs02389616
Type: Neutral
Formula: C24H21N5O4S
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)/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.529 g/mol  logS: -6.77785  SlogP: 4.66132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940329  Sterimol/B1: 2.11999  Sterimol/B2: 2.81225  Sterimol/B3: 3.48384
  Sterimol/B4: 7.03723  Sterimol/L: 25.0805 
 
 Surface and Volume Properties
  Accessible surface: 756.968  Positive charged surface: 398.54  Negative charged surface: 347.917  Volume: 419.875
  Hydrophobic surface: 494.387  Hydrophilic surface: 262.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02389617
NCID-ZINC04523130