NCID-ZINC04707587

MMsINC code: MMs02395553

• Type: Neutral
• Formula: C₂₂H₁₇N₅O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(O)c2c(c1)c(N=Nc1ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc1)c(N)cc2
• InChI: InChI=1/C22H17N5O7S2/c23-20-10-9-18-19(11-17(12-21(18)28)36(32,33)34)22(20)27-26-14-3-1-13(2-4-14)24-25-15-5-7-16(8-6-15)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/b25-24+,27-26+

Potential Energy
Epot(MMFF94)=138.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 527.538 g/mol
• logS: -6.50743
• SlogP: 4.3204
• Reactive groups: 0

Topological Properties

• Globularity: 0.0055105
• Sterimol/B1: 2.70854
• Sterimol/B2: 2.94321
• Sterimol/B3: 4.86791
• Sterimol/B4: 7.58491
• Sterimol/L: 22.9596

Surface and Volume Properties

• Accessible surface: 750.688
• Positive charged surface: 348.789
• Negative charged surface: 392.031
• Volume: 421.75
• Hydrophobic surface: 426.113
• Hydrophilic surface: 324.575

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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