NCID-ZINC04523170

MMsINC code: MMs02389679

• Type: Ionized
• Formula: C₂₉H₁₉N₅O₇S-2
• SMILES: S(=O)(=O)([O-])c1cc(O)c2c(c1)ccc(Nc1ccccc1)c2N=Nc1ccc(N=Nc2cc(C(=O)[O-])c(O)cc2)cc1
• InChI: InChI=1/C29H21N5O7S/c35-25-13-11-21(15-23(25)29(37)38)33-31-19-7-9-20(10-8-19)32-34-28-24(30-18-4-2-1-3-5-18)12-6-17-14-22(42(39,40)41)16-26(36)27(17)28/h1-16,30,35-36H,(H,37,38)(H,39,40,41)/p-2/b33-31+,34-32+

Potential Energy
Epot(MMFF94)=112.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.565 g/mol
• logS: -8.29622
• SlogP: 6.093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373656
• Sterimol/B1: 2.65616
• Sterimol/B2: 3.05359
• Sterimol/B3: 4.84365
• Sterimol/B4: 12.4722
• Sterimol/L: 21.3898

Surface and Volume Properties

• Accessible surface: 835.49
• Positive charged surface: 357.652
• Negative charged surface: 468.458
• Volume: 496.375
• Hydrophobic surface: 570.624
• Hydrophilic surface: 264.866

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 5
• 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