NCID-ZINC04523159

MMsINC code: MMs02389659

• Type: Neutral
• Formula: C₂₂H₁₇N₅O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccc(N=Nc2ccc(S(O)(=O)=O)cc2)cc1
• InChI: InChI=1/C22H17N5O7S2/c23-14-1-10-19-13(11-14)12-20(36(32,33)34)21(22(19)28)27-26-16-4-2-15(3-5-16)24-25-17-6-8-18(9-7-17)35(29,30)31/h1-12,28H,23H2,(H,29,30,31)(H,32,33,34)/b25-24+,27-26+

Potential Energy
Epot(MMFF94)=107.969 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: 0.00405761
• Sterimol/B1: 2.41802
• Sterimol/B2: 2.43203
• Sterimol/B3: 3.42408
• Sterimol/B4: 8.42879
• Sterimol/L: 25.0163

Surface and Volume Properties

• Accessible surface: 771.288
• Positive charged surface: 365.536
• Negative charged surface: 394.681
• Volume: 422
• Hydrophobic surface: 453.137
• Hydrophilic surface: 318.151

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