NCID-ZINC04773926

MMsINC code: MMs02403581

• Type: Neutral
• Formula: C₂₀H₁₄Cl₂N₆O₆S₂
• SMILES: Clc1nc(nc(Cl)n1)Nc1cc(C)c(N=Nc2cc(S(O)(=O)=O)c3c(c2)c(S(O)(=O)=O)ccc3)cc1
• InChI: InChI=1/C20H14Cl2N6O6S2/c1-10-7-11(23-20-25-18(21)24-19(22)26-20)5-6-15(10)28-27-12-8-14-13(17(9-12)36(32,33)34)3-2-4-16(14)35(29,30)31/h2-9H,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+

Potential Energy
Epot(MMFF94)=47.6528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 569.406 g/mol
• logS: -9.37561
• SlogP: 4.16102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0200259
• Sterimol/B1: 2.74021
• Sterimol/B2: 3.51226
• Sterimol/B3: 4.38521
• Sterimol/B4: 10.2844
• Sterimol/L: 21.4069

Surface and Volume Properties

• Accessible surface: 775.338
• Positive charged surface: 281.635
• Negative charged surface: 482.91
• Volume: 424.375
• Hydrophobic surface: 472.785
• Hydrophilic surface: 302.553

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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