MDPI-ZINC04265582

MMsINC code: MMs02185303

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2c3c(ccc2O)cccc3)c(cc1N=Nc1cc(S(O)(=O)=O)ccc1C)C
• InChI: InChI=1/C24H20N4O7S2/c1-14-7-9-17(36(30,31)32)12-19(14)25-27-21-11-15(2)20(13-23(21)37(33,34)35)26-28-24-18-6-4-3-5-16(18)8-10-22(24)29/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)/b27-25+,28-26+

Potential Energy
Epot(MMFF94)=105.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.577 g/mol
• logS: -7.10749
• SlogP: 5.35504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0070654
• Sterimol/B1: 2.3073
• Sterimol/B2: 2.9321
• Sterimol/B3: 3.39144
• Sterimol/B4: 8.63919
• Sterimol/L: 21.072

Surface and Volume Properties

• Accessible surface: 782.461
• Positive charged surface: 367.046
• Negative charged surface: 404.231
• Volume: 445.125
• Hydrophobic surface: 536.962
• Hydrophilic surface: 245.499

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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