NCID-ZINC04707588

MMsINC code: MMs02395555

• Type: Neutral
• Formula: C₂₂H₁₇N₅O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(N=Nc3ccc(S(O)(=O)=O)cc3)cc1)c(N)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C22H17N5O10S3/c23-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)27-26-14-3-1-13(2-4-14)24-25-15-5-7-16(8-6-15)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)=113.178 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: 0.00552941
• Sterimol/B1: 2.94944
• Sterimol/B2: 3.0195
• Sterimol/B3: 3.43094
• Sterimol/B4: 8.54031
• Sterimol/L: 26.2011

Surface and Volume Properties

• Accessible surface: 826.946
• Positive charged surface: 358.471
• Negative charged surface: 457.122
• Volume: 454.5
• Hydrophobic surface: 412.081
• Hydrophilic surface: 414.865

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