NCID-ZINC04523166

MMsINC code: MMs02389672

• Type: Neutral
• Formula: C₂₆H₂₄N₄O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1OC)c(\N=C\c1ccc(N(C)C)cc1)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C26H24N4O8S2/c1-30(2)18-10-8-16(9-11-18)15-27-21-14-19(39(32,33)34)12-17-13-23(40(35,36)37)25(26(31)24(17)21)29-28-20-6-4-5-7-22(20)38-3/h4-15,31H,1-3H3,(H,32,33,34)(H,35,36,37)/b27-15+,29-28+

Potential Energy
Epot(MMFF94)=145.159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.63 g/mol
• logS: -6.79628
• SlogP: 4.148
• Reactive groups: 0

Topological Properties

• Globularity: 0.0335835
• Sterimol/B1: 2.68213
• Sterimol/B2: 4.26018
• Sterimol/B3: 8.71533
• Sterimol/B4: 9.42651
• Sterimol/L: 19.2571

Surface and Volume Properties

• Accessible surface: 821.467
• Positive charged surface: 487.457
• Negative charged surface: 324.037
• Volume: 489.5
• Hydrophobic surface: 566.275
• Hydrophilic surface: 255.192

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