SIAL-ZINC04537143

MMsINC code: MMs03919462

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1c2c(ccc(O)c2N=Nc2ccc(N=Nc3ccc(S(O)(=O)=O)cc3C)cc2C)ccc1
• InChI: InChI=1/C24H20N4O7S2/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)/b26-25+,28-27+

Potential Energy
Epot(MMFF94)=145.942 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.577 g/mol
• logS: -7.10749
• SlogP: 5.35504
• Reactive groups: 0

Topological Properties

• Globularity: 0.00742013
• Sterimol/B1: 2.18516
• Sterimol/B2: 2.80323
• Sterimol/B3: 3.21963
• Sterimol/B4: 9.46055
• Sterimol/L: 22.3715

Surface and Volume Properties

• Accessible surface: 763.316
• Positive charged surface: 369.98
• Negative charged surface: 383.648
• Volume: 442.375
• Hydrophobic surface: 532.647
• Hydrophilic surface: 230.669

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