MDPI-ZINC04268055

MMsINC code: MMs02186356

• Type: Neutral
• Formula: C₂₂H₁₆N₄O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc2c(c(N=Nc3ccc(N=Nc4ccccc4)cc3)c1O)c(S(O)(=O)=O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C22H16N4O10S3/c27-22-19(39(34,35)36)11-13-10-17(37(28,29)30)12-18(38(31,32)33)20(13)21(22)26-25-16-8-6-15(7-9-16)24-23-14-4-2-1-3-5-14/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)/b24-23+,26-25+

Potential Energy
Epot(MMFF94)=129.839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.586 g/mol
• logS: -6.83662
• SlogP: 3.4192
• Reactive groups: 0

Topological Properties

• Globularity: 0.00868755
• Sterimol/B1: 3.2172
• Sterimol/B2: 3.31017
• Sterimol/B3: 5.64838
• Sterimol/B4: 8.09749
• Sterimol/L: 21.623

Surface and Volume Properties

• Accessible surface: 782.453
• Positive charged surface: 334.798
• Negative charged surface: 437.21
• Volume: 444.25
• Hydrophobic surface: 440.881
• Hydrophilic surface: 341.572

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• 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