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MDPI-ZINC03844585

 MMsINC code: MMs02177854
Type: Neutral
Formula: C24H19N5O4S
SMILES:   S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(NC(=O)C)cc1)c(N=Nc1ccccc1)
cc2
InChI:   InChI=1/C24H19N5O4S/c1-16(30)25-18-8-10-20(11-9-18)27-29-24-22-13-12-21(34(31,32)33)15-17(22)7-14-23(24)28-26-19-5-3-2-4-6-19/h2-15H,1H3,(H,25,30)(H,31,32,33)/b28-26+,29-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.513 g/mol  logS: -7.30788  SlogP: 6.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087491  Sterimol/B1: 2.42226  Sterimol/B2: 2.80027  Sterimol/B3: 2.8279
  Sterimol/B4: 13.4967  Sterimol/L: 18.8254 
 
 Surface and Volume Properties
  Accessible surface: 727.318  Positive charged surface: 347.971  Negative charged surface: 368.245  Volume: 417.375
  Hydrophobic surface: 554.685  Hydrophilic surface: 172.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02177855
MDPI-ZINC03844585