NCID-ZINC01669827

MMsINC code: MMs02305910

• Type: Neutral
• Formula: C₂₄H₁₉N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1cc(NC(=O)c1ccc(NC(=O)c3ccc(N)cc3)cc1)cc2
• InChI: InChI=1/C24H19N3O8S2/c25-17-6-1-14(2-7-17)23(28)26-18-8-3-15(4-9-18)24(29)27-19-10-5-16-11-20(36(30,31)32)13-22(21(16)12-19)37(33,34)35/h1-13H,25H2,(H,26,28)(H,27,29)(H,30,31,32)(H,33,34,35)

Potential Energy
Epot(MMFF94)=124.324 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.561 g/mol
• logS: -7.02376
• SlogP: 2.2886
• Reactive groups: 0

Topological Properties

• Globularity: 0.00752713
• Sterimol/B1: 3.01132
• Sterimol/B2: 3.16558
• Sterimol/B3: 3.31843
• Sterimol/B4: 7.19109
• Sterimol/L: 25.5363

Surface and Volume Properties

• Accessible surface: 783.733
• Positive charged surface: 359.492
• Negative charged surface: 413.883
• Volume: 435.875
• Hydrophobic surface: 418.543
• Hydrophilic surface: 365.19

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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: 2
• Oprea's lead like rule: 0