NCID-ZINC04804177

MMsINC code: MMs02408472

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(O)c2N=Nc1ccc(N=Nc2ccccc2C)cc1C
• InChI: InChI=1/C24H20N4O7S2/c1-14-5-3-4-6-19(14)26-25-17-8-9-20(15(2)11-17)27-28-24-21(29)10-7-16-12-18(36(30,31)32)13-22(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)=144.138 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: 0.0087151
• Sterimol/B1: 2.81267
• Sterimol/B2: 3.022
• Sterimol/B3: 3.22687
• Sterimol/B4: 9.36231
• Sterimol/L: 21.6414

Surface and Volume Properties

• Accessible surface: 759.417
• Positive charged surface: 366.868
• Negative charged surface: 383.093
• Volume: 441.375
• Hydrophobic surface: 527.682
• Hydrophilic surface: 231.735

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