NCID-ZINC04416534

MMsINC code: MMs02386330

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2ccc(N=Nc3ccc(S(O)(=O)=O)cc3C)cc2C)c(O)c2c1cccc2
• InChI: InChI=1/C24H20N4O7S2/c1-14-11-16(25-26-21-10-8-17(12-15(21)2)36(30,31)32)7-9-20(14)27-28-22-13-23(37(33,34)35)18-5-3-4-6-19(18)24(22)29/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)/b26-25+,28-27+

Potential Energy
Epot(MMFF94)=118.01 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: 0.00562349
• Sterimol/B1: 2.26111
• Sterimol/B2: 3.1167
• Sterimol/B3: 3.19593
• Sterimol/B4: 8.62023
• Sterimol/L: 24.1664

Surface and Volume Properties

• Accessible surface: 797.915
• Positive charged surface: 370.77
• Negative charged surface: 416.488
• Volume: 446.25
• Hydrophobic surface: 531.438
• Hydrophilic surface: 266.477

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