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MDPI-ZINC03844585

 MMsINC code: MMs02177855
Type: Ionized
Formula: C24H18N5O4S-
SMILES:   S(=O)(=O)([O-])c1cc2c(cc1)c(N=Nc1ccc(NC(=O)C)cc1)c(N=Nc1cccc
c1)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)/p-1/b28-26+,29-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.505 g/mol  logS: -7.3794  SlogP: 6.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237678  Sterimol/B1: 2.94875  Sterimol/B2: 3.11248  Sterimol/B3: 3.32795
  Sterimol/B4: 11.9213  Sterimol/L: 18.533 
 
 Surface and Volume Properties
  Accessible surface: 731.205  Positive charged surface: 324.833  Negative charged surface: 395.512  Volume: 419.5
  Hydrophobic surface: 562.04  Hydrophilic surface: 169.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02177854
MDPI-ZINC03844585