IFLAB-ZINC04569195

MMsINC code: MMs02059650

• Type: Neutral
• Formula: C₂₀H₂₂FN₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1ccccc1F)c1ccccc1
• InChI: InChI=1/C20H22FN3O4S/c21-18-11-5-4-7-15(18)13-22-19(25)20(26)23-14-16-8-6-12-24(16)29(27,28)17-9-2-1-3-10-17/h1-5,7,9-11,16H,6,8,12-14H2,(H,22,25)(H,23,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=64.8118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.477 g/mol
• logS: -4.25884
• SlogP: 1.6778
• Reactive groups: 0

Topological Properties

• Globularity: 0.0540475
• Sterimol/B1: 2.39573
• Sterimol/B2: 2.97711
• Sterimol/B3: 5.14105
• Sterimol/B4: 9.28545
• Sterimol/L: 17.7337

Surface and Volume Properties

• Accessible surface: 677.54
• Positive charged surface: 385.245
• Negative charged surface: 292.295
• Volume: 373
• Hydrophobic surface: 524.939
• Hydrophilic surface: 152.601

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