MDPI-ZINC04273473

MMsINC code: MMs02186618

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₈S₂
• SMILES: S(SCC(NC(OCc1ccccc1)=O)C(O)=O)CC(NC(OCc1ccccc1)=O)C(O)=O
• InChI: InChI=1/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=50.5499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.572 g/mol
• logS: -5.71248
• SlogP: 3.6598
• Reactive groups: 1

Topological Properties

• Globularity: 0.131166
• Sterimol/B1: 3.06705
• Sterimol/B2: 4.56683
• Sterimol/B3: 6.35937
• Sterimol/B4: 8.21068
• Sterimol/L: 20.9768

Surface and Volume Properties

• Accessible surface: 818.907
• Positive charged surface: 460.283
• Negative charged surface: 358.624
• Volume: 441
• Hydrophobic surface: 523.029
• Hydrophilic surface: 295.878

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0