NCID-ZINC04523164

MMsINC code: MMs02389668

• Type: Neutral
• Formula: C₂₅H₂₂N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccccc1)c(\N=C\c1ccc(N(C)C)cc1)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C25H22N4O7S2/c1-29(2)19-10-8-16(9-11-19)15-26-21-14-20(37(31,32)33)12-17-13-22(38(34,35)36)24(25(30)23(17)21)28-27-18-6-4-3-5-7-18/h3-15,30H,1-2H3,(H,31,32,33)(H,34,35,36)/b26-15+,28-27+

Potential Energy
Epot(MMFF94)=121.558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.604 g/mol
• logS: -6.7459
• SlogP: 4.1394
• Reactive groups: 0

Topological Properties

• Globularity: 0.032411
• Sterimol/B1: 2.68607
• Sterimol/B2: 4.31019
• Sterimol/B3: 8.58695
• Sterimol/B4: 9.48744
• Sterimol/L: 19.2279

Surface and Volume Properties

• Accessible surface: 805.375
• Positive charged surface: 444.025
• Negative charged surface: 351.659
• Volume: 463.75
• Hydrophobic surface: 550.766
• Hydrophilic surface: 254.609

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• 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