NCID-ZINC04822049

MMsINC code: MMs02409515

• Type: Neutral
• Formula: C₂₄H₂₁N₅O₆S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(N=Nc1ccc(N=Nc3ccc(N)cc3C)cc1C)cc2
• InChI: InChI=1/C24H21N5O6S2/c1-14-9-17(25)4-7-22(14)28-26-18-6-8-23(15(2)10-18)29-27-19-5-3-16-11-20(36(30,31)32)13-24(21(16)12-19)37(33,34)35/h3-13H,25H2,1-2H3,(H,30,31,32)(H,33,34,35)/b28-26+,29-27+

Potential Energy
Epot(MMFF94)=110.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 539.593 g/mol
• logS: -7.19032
• SlogP: 5.23164
• Reactive groups: 0

Topological Properties

• Globularity: 0.00497958
• Sterimol/B1: 2.68211
• Sterimol/B2: 3.10397
• Sterimol/B3: 3.54374
• Sterimol/B4: 8.8767
• Sterimol/L: 24.9884

Surface and Volume Properties

• Accessible surface: 809.179
• Positive charged surface: 387.577
• Negative charged surface: 411.255
• Volume: 449.5
• Hydrophobic surface: 517.313
• Hydrophilic surface: 291.866

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