MDPI-ZINC04701253

MMsINC code: MMs02187579

• Type: Neutral
• Formula: C₂₅H₁₈N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccc(cc2)\C=C\c2[nH]c3c(n2)cccc3)c1O
• InChI: InChI=1/C25H18N4O7S2/c30-25-22(38(34,35)36)14-16-13-18(37(31,32)33)10-11-19(16)24(25)29-28-17-8-5-15(6-9-17)7-12-23-26-20-3-1-2-4-21(20)27-23/h1-14,30H,(H,26,27)(H,31,32,33)(H,34,35,36)/b12-7+,29-28-

Potential Energy
Epot(MMFF94)=144.326 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: 0.16941
• Sterimol/B1: 4.05915
• Sterimol/B2: 4.46642
• Sterimol/B3: 6.0852
• Sterimol/B4: 7.62046
• Sterimol/L: 19.5502

Surface and Volume Properties

• Accessible surface: 744.54
• Positive charged surface: 346.701
• Negative charged surface: 392.693
• Volume: 444.25
• Hydrophobic surface: 445.512
• Hydrophilic surface: 299.028

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