NCID-ZINC04705996

MMsINC code: MMs02394655

• Type: Neutral
• Formula: C₂₂H₁₆N₆O₉S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2ccc(S(O)(=O)=O)cc2)c(N)c2c1ccc(N=Nc1ccc([N+](=O)[O-])cc1)c2O
• InChI: InChI=1/C22H16N6O9S2/c23-21-18(27-25-13-3-7-15(8-4-13)38(32,33)34)11-19(39(35,36)37)16-9-10-17(22(29)20(16)21)26-24-12-1-5-14(6-2-12)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)/b26-24+,27-25+

Potential Energy
Epot(MMFF94)=155.47 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: 0.00472902
• Sterimol/B1: 3.05197
• Sterimol/B2: 3.28566
• Sterimol/B3: 5.84682
• Sterimol/B4: 6.67193
• Sterimol/L: 25.1176

Surface and Volume Properties

• Accessible surface: 788.949
• Positive charged surface: 332.293
• Negative charged surface: 446.092
• Volume: 437.125
• Hydrophobic surface: 408.483
• Hydrophilic surface: 380.466

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