NCID-ZINC03954681

MMsINC code: MMs02382407

• Type: Neutral
• Formula: C₂₆H₁₉N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(N)ccc1-c1ccc(Nc2c3c(c(N)c(S(O)(=O)=O)c2)C(=O)c2c(cccc2)C3=O)cc1
• InChI: InChI=1/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29H,27-28H2,(H,32,33,34)(H,35,36,37)

Potential Energy
Epot(MMFF94)=169.919 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 565.583 g/mol
• logS: -7.4736
• SlogP: 2.399
• Reactive groups: 0

Topological Properties

• Globularity: 0.115376
• Sterimol/B1: 2.48701
• Sterimol/B2: 4.00549
• Sterimol/B3: 5.2635
• Sterimol/B4: 12.065
• Sterimol/L: 17.7014

Surface and Volume Properties

• Accessible surface: 748.383
• Positive charged surface: 400.724
• Negative charged surface: 344.833
• Volume: 451.375
• Hydrophobic surface: 390.958
• Hydrophilic surface: 357.425

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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