MDPI-ZINC04701267

MMsINC code: MMs02187584

• Type: Neutral
• Formula: C₂₅H₁₉N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1cc(ccc1)\C=C/C(=O)c1ccccc1)c(N)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C25H19N3O8S2/c26-20-14-19(37(31,32)33)12-17-13-22(38(34,35)36)24(25(30)23(17)20)28-27-18-8-4-5-15(11-18)9-10-21(29)16-6-2-1-3-7-16/h1-14,30H,26H2,(H,31,32,33)(H,34,35,36)/b10-9-,28-27+

Potential Energy
Epot(MMFF94)=152.83 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 553.572 g/mol
• logS: -7.19326
• SlogP: 3.8011
• Reactive groups: 1

Topological Properties

• Globularity: 0.0498638
• Sterimol/B1: 2.51831
• Sterimol/B2: 3.03683
• Sterimol/B3: 4.72994
• Sterimol/B4: 11.086
• Sterimol/L: 18.2167

Surface and Volume Properties

• Accessible surface: 773.666
• Positive charged surface: 358.874
• Negative charged surface: 404.412
• Volume: 448.75
• Hydrophobic surface: 470.986
• Hydrophilic surface: 302.68

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 2
• Oprea's lead like rule: 0