NCID-ZINC04887217

MMsINC code: MMs02412599

• Type: Neutral
• Formula: C₂₃H₁₈ClN₅O₈S₂
• SMILES: Clc1ccc(S(O)(=O)=O)cc1-n1nc(C)c(N=Nc2ccc(cc2)C(=O)Nc2ccc(S(O)(=O)=O)cc2)c1O
• InChI: InChI=1/C23H18ClN5O8S2/c1-13-21(23(31)29(28-13)20-12-18(39(35,36)37)10-11-19(20)24)27-26-16-4-2-14(3-5-16)22(30)25-15-6-8-17(9-7-15)38(32,33)34/h2-12,31H,1H3,(H,25,30)(H,32,33,34)(H,35,36,37)/b27-26+

Potential Energy
Epot(MMFF94)=140.327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.009 g/mol
• logS: -6.49871
• SlogP: 3.56942
• Reactive groups: 0

Topological Properties

• Globularity: 0.0136469
• Sterimol/B1: 2.32307
• Sterimol/B2: 2.9544
• Sterimol/B3: 4.50039
• Sterimol/B4: 10.078
• Sterimol/L: 25.2918

Surface and Volume Properties

• Accessible surface: 842.181
• Positive charged surface: 366.115
• Negative charged surface: 476.065
• Volume: 462.5
• Hydrophobic surface: 524.323
• Hydrophilic surface: 317.858

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: 2
• Oprea's lead like rule: 0