MDPI-ZINC04701252

MMsINC code: MMs02187577

• Type: Neutral
• Formula: C₂₅H₁₈N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccccc2\C=C\c2[nH]c3c(n2)cccc3)c1O
• InChI: InChI=1/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-17(37(31,32)33)10-11-18(16)24(25)29-28-19-6-2-1-5-15(19)9-12-23-26-20-7-3-4-8-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/b12-9+,29-28-

Potential Energy
Epot(MMFF94)=141.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.572 g/mol
• logS: -7.39255
• SlogP: 4.3695
• Reactive groups: 0

Topological Properties

• Globularity: 0.0747742
• Sterimol/B1: 2.097
• Sterimol/B2: 3.57711
• Sterimol/B3: 7.23606
• Sterimol/B4: 7.88317
• Sterimol/L: 21.9919

Surface and Volume Properties

• Accessible surface: 770.034
• Positive charged surface: 359.96
• Negative charged surface: 403.567
• Volume: 444.75
• Hydrophobic surface: 480.36
• Hydrophilic surface: 289.674

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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