MDPI-ZINC04701268

MMsINC code: MMs02187586

• Type: Neutral
• Formula: C₂₅H₁₈N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc(cc2)\C=C/C(=O)c2ccccc2)c1O
• InChI: InChI=1/C25H18N2O8S2/c28-22(17-4-2-1-3-5-17)13-8-16-6-9-19(10-7-16)26-27-24-21-12-11-20(36(30,31)32)14-18(21)15-23(25(24)29)37(33,34)35/h1-15,29H,(H,30,31,32)(H,33,34,35)/b13-8-,27-26-

Potential Energy
Epot(MMFF94)=166.562 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.557 g/mol
• logS: -7.47238
• SlogP: 4.2189
• Reactive groups: 1

Topological Properties

• Globularity: 0.094443
• Sterimol/B1: 4.08466
• Sterimol/B2: 4.3611
• Sterimol/B3: 4.45908
• Sterimol/B4: 8.18768
• Sterimol/L: 19.2234

Surface and Volume Properties

• Accessible surface: 724.371
• Positive charged surface: 324.84
• Negative charged surface: 393.79
• Volume: 437.875
• Hydrophobic surface: 445.958
• Hydrophilic surface: 278.413

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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