NCID-ZINC04707589

MMsINC code: MMs02395557

• Type: Neutral
• Formula: C₂₂H₁₇N₅O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)c2c(c1N)c(O)c(N=Nc1ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc1)cc2
• InChI: InChI=1/C22H17N5O10S3/c23-21-19(40(35,36)37)11-18(39(32,33)34)16-9-10-17(22(28)20(16)21)27-26-13-3-1-12(2-4-13)24-25-14-5-7-15(8-6-14)38(29,30)31/h1-11,28H,23H2,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b25-24+,27-26+

Potential Energy
Epot(MMFF94)=138.477 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.601 g/mol
• logS: -6.5575
• SlogP: 3.0014
• Reactive groups: 0

Topological Properties

• Globularity: 0.00482438
• Sterimol/B1: 2.85088
• Sterimol/B2: 3.07077
• Sterimol/B3: 3.43729
• Sterimol/B4: 8.00991
• Sterimol/L: 25.4362

Surface and Volume Properties

• Accessible surface: 814.338
• Positive charged surface: 353.035
• Negative charged surface: 452.354
• Volume: 453
• Hydrophobic surface: 406.095
• Hydrophilic surface: 408.243

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• 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