ALFAAESAR-ZINC04411274

MMsINC code: MMs00024810

• Type: Ionized
• Formula: C₂₂H₁₄N₄O₇S₂-2
• SMILES: S(=O)(=O)([O-])c1c2c(cc(S(=O)(=O)[O-])c1)ccc(O)c2N=Nc1ccc(N=Nc2ccccc2)cc1
• InChI: InChI=1/C22H16N4O7S2/c27-19-11-6-14-12-18(34(28,29)30)13-20(35(31,32)33)21(14)22(19)26-25-17-9-7-16(8-10-17)24-23-15-4-2-1-3-5-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2/b24-23+,26-25+

Potential Energy
Epot(MMFF94)=111.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.507 g/mol
• logS: -6.92959
• SlogP: 5.1844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0167737
• Sterimol/B1: 3.68781
• Sterimol/B2: 3.70403
• Sterimol/B3: 4.63157
• Sterimol/B4: 6.41004
• Sterimol/L: 22.7369

Surface and Volume Properties

• Accessible surface: 720.45
• Positive charged surface: 267.671
• Negative charged surface: 442.703
• Volume: 408.375
• Hydrophobic surface: 494.628
• Hydrophilic surface: 225.822

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 6
• 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