MDPI-ZINC04235571

MMsINC code: MMs02184479

• Type: Neutral
• Formula: C₂₂H₁₈N₆O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(N)c1N=Nc1ccc(N)cc1)c(O)c(N=Nc1ccccc1)c(S(O)(=O)=O)c2
• InChI: InChI=1/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,29H,23-24H2,(H,30,31,32)(H,33,34,35)/b27-26+,28-25+

Potential Energy
Epot(MMFF94)=130.067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.553 g/mol
• logS: -6.22831
• SlogP: 3.9026
• Reactive groups: 0

Topological Properties

• Globularity: 0.00671206
• Sterimol/B1: 3.09219
• Sterimol/B2: 3.1836
• Sterimol/B3: 3.24247
• Sterimol/B4: 10.356
• Sterimol/L: 20.3739

Surface and Volume Properties

• Accessible surface: 762.044
• Positive charged surface: 385.902
• Negative charged surface: 364.769
• Volume: 431.5
• Hydrophobic surface: 440.979
• Hydrophilic surface: 321.065

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0