ALFAAESAR-ZINC04365854

MMsINC code: MMs00024782

• Type: Neutral
• Formula: C₂₂H₁₆N₆O₉S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(N)c1N=Nc1ccc([N+](=O)[O-])cc1)c(O)c(N=Nc1ccccc1)c(S(O)(=O)=O)c2
• InChI: InChI=1/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/b26-25+,27-24+

Potential Energy
Epot(MMFF94)=146.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.535 g/mol
• logS: -7.29766
• SlogP: 4.2286
• Reactive groups: 0

Topological Properties

• Globularity: 0.00667323
• Sterimol/B1: 3.09344
• Sterimol/B2: 3.17937
• Sterimol/B3: 3.24356
• Sterimol/B4: 10.3943
• Sterimol/L: 21.1594

Surface and Volume Properties

• Accessible surface: 778.022
• Positive charged surface: 335.585
• Negative charged surface: 431.064
• Volume: 438.25
• Hydrophobic surface: 435.383
• Hydrophilic surface: 342.639

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