NCID-ZINC04758270

MMsINC code: MMs02400584

• Type: Neutral
• Formula: C₂₃H₁₈N₄O₈S₂
• SMILES: S(O)(=O)(=O)c1cc2c(cccc2)c(O)c1N=Nc1ccc(N=Nc2ccc(S(O)(=O)=O)cc2)cc1OC
• InChI: InChI=1/C23H18N4O8S2/c1-35-20-13-16(25-24-15-6-9-17(10-7-15)36(29,30)31)8-11-19(20)26-27-22-21(37(32,33)34)12-14-4-2-3-5-18(14)23(22)28/h2-13,28H,1H3,(H,29,30,31)(H,32,33,34)/b25-24+,27-26+

Potential Energy
Epot(MMFF94)=118.182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.549 g/mol
• logS: -6.83693
• SlogP: 4.7468
• Reactive groups: 0

Topological Properties

• Globularity: 0.00535542
• Sterimol/B1: 2.33996
• Sterimol/B2: 2.42788
• Sterimol/B3: 3.38017
• Sterimol/B4: 10.7454
• Sterimol/L: 24.2365

Surface and Volume Properties

• Accessible surface: 797.952
• Positive charged surface: 403.017
• Negative charged surface: 384.118
• Volume: 437.375
• Hydrophobic surface: 543.433
• Hydrophilic surface: 254.519

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• 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