MDPI-ZINC03932057

MMsINC code: MMs02184086

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)C)ccc1\C=C\c1ccc(NC(=O)C)cc1S(O)(=O)=O
• InChI: InChI=1/C18H18N2O8S2/c1-11(21)19-15-7-5-13(17(9-15)29(23,24)25)3-4-14-6-8-16(20-12(2)22)10-18(14)30(26,27)28/h3-10H,1-2H3,(H,19,21)(H,20,22)(H,23,24,25)(H,26,27,28)/b4-3+

Potential Energy
Epot(MMFF94)=92.2678 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.48 g/mol
• logS: -4.1512
• SlogP: 1.1358
• Reactive groups: 0

Topological Properties

• Globularity: 0.014598
• Sterimol/B1: 2.77019
• Sterimol/B2: 3.36899
• Sterimol/B3: 5.83663
• Sterimol/B4: 6.28833
• Sterimol/L: 20.2477

Surface and Volume Properties

• Accessible surface: 671.406
• Positive charged surface: 325.948
• Negative charged surface: 345.458
• Volume: 361.625
• Hydrophobic surface: 355.801
• Hydrophilic surface: 315.605

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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