IFLAB-ZINC04519191

MMsINC code: MMs02058376

• Type: Neutral
• Formula: C₂₀H₂₃FN₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NC1CCCCC1)c1occc1)c1ccc(F)cc1
• InChI: InChI=1/C20H23FN2O5S/c21-14-8-10-16(11-9-14)29(26,27)18(17-7-4-12-28-17)13-22-19(24)20(25)23-15-5-2-1-3-6-15/h4,7-12,15,18H,1-3,5-6,13H2,(H,22,24)(H,23,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=66.7043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.477 g/mol
• logS: -5.1563
• SlogP: 2.5943
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436885
• Sterimol/B1: 2.6093
• Sterimol/B2: 2.81662
• Sterimol/B3: 5.06858
• Sterimol/B4: 8.27978
• Sterimol/L: 19.0238

Surface and Volume Properties

• Accessible surface: 672.953
• Positive charged surface: 396.621
• Negative charged surface: 276.331
• Volume: 371.375
• Hydrophobic surface: 540.12
• Hydrophilic surface: 132.833

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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