NCID-ZINC04896374

MMsINC code: MMs02413445

• Type: Neutral
• Formula: C₂₄H₂₀N₄O₇S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(N=Nc1ccc(N=Nc3ccc(O)cc3C)cc1C)cc2
• InChI: InChI=1/C24H20N4O7S2/c1-14-9-17(25-28-23-8-6-19(29)10-15(23)2)5-7-22(14)27-26-18-4-3-16-11-20(36(30,31)32)13-24(21(16)12-18)37(33,34)35/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)/b27-26+,28-25+

Potential Energy
Epot(MMFF94)=105.54 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: 0.00551601
• Sterimol/B1: 2.17282
• Sterimol/B2: 2.52926
• Sterimol/B3: 3.25093
• Sterimol/B4: 10.199
• Sterimol/L: 24.7929

Surface and Volume Properties

• Accessible surface: 804.581
• Positive charged surface: 374.991
• Negative charged surface: 418.81
• Volume: 445.25
• Hydrophobic surface: 524.758
• Hydrophilic surface: 279.823

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