ASINEX-ZINC04976771

MMsINC code: MMs00420393

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₆S
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1occc1)=C/c1ccc(OC)cc1)C(O)=O)C
• InChI: InChI=1/C20H22N2O6S/c1-27-14-7-5-13(6-8-14)12-16(22-19(24)17-4-3-10-28-17)18(23)21-15(20(25)26)9-11-29-2/h3-8,10,12,15H,9,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/b16-12-/t15-/m1/s1

Potential Energy
Epot(MMFF94)=120.026 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.47 g/mol
• logS: -5.03429
• SlogP: 2.3816
• Reactive groups: 0

Topological Properties

• Globularity: 0.179539
• Sterimol/B1: 5.08723
• Sterimol/B2: 5.74334
• Sterimol/B3: 6.19119
• Sterimol/B4: 6.80176
• Sterimol/L: 17.398

Surface and Volume Properties

• Accessible surface: 704.571
• Positive charged surface: 413.713
• Negative charged surface: 290.857
• Volume: 376.875
• Hydrophobic surface: 519.228
• Hydrophilic surface: 185.343

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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