MDPI-ZINC04235247

MMsINC code: MMs02184214

• Type: Neutral
• Formula: C₂₂H₁₇N₅O₇S₂
• SMILES: S(O)(=O)(=O)c1c2c(c(O)c(N=Nc3ccc(N=Nc4ccc(S(O)(=O)=O)cc4)cc3)cc2)c(N)cc1
• InChI: InChI=1/C22H17N5O7S2/c23-18-10-12-20(36(32,33)34)17-9-11-19(22(28)21(17)18)27-26-14-3-1-13(2-4-14)24-25-15-5-7-16(8-6-15)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/b25-24+,27-26+

Potential Energy
Epot(MMFF94)=136.135 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.538 g/mol
• logS: -6.50743
• SlogP: 4.3204
• Reactive groups: 0

Topological Properties

• Globularity: 0.00405076
• Sterimol/B1: 2.48344
• Sterimol/B2: 3.08828
• Sterimol/B3: 3.22761
• Sterimol/B4: 7.75701
• Sterimol/L: 24.9272

Surface and Volume Properties

• Accessible surface: 776.243
• Positive charged surface: 361.789
• Negative charged surface: 403.383
• Volume: 419.375
• Hydrophobic surface: 467.242
• Hydrophilic surface: 309.001

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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