NCID-ZINC04804169

MMsINC code: MMs02408464

• Type: Neutral
• Formula: C₂₂H₁₆N₄O₁₁S₃
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc1)c(O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C22H16N4O11S3/c27-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)26-25-14-3-1-13(2-4-14)23-24-15-5-7-16(8-6-15)38(29,30)31/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)/b24-23+,26-25+

Potential Energy
Epot(MMFF94)=99.4623 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.585 g/mol
• logS: -6.47467
• SlogP: 3.1248
• Reactive groups: 0

Topological Properties

• Globularity: 0.00575868
• Sterimol/B1: 2.77529
• Sterimol/B2: 2.95494
• Sterimol/B3: 3.35889
• Sterimol/B4: 8.48862
• Sterimol/L: 26.2034

Surface and Volume Properties

• Accessible surface: 826.705
• Positive charged surface: 354.661
• Negative charged surface: 460.972
• Volume: 452.25
• Hydrophobic surface: 413.309
• Hydrophilic surface: 413.396

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 15
• 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