IFLAB-ZINC04569017

MMsINC code: MMs02059589

• Type: Neutral
• Formula: C₁₈H₁₉FN₂O₃S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)ccc1)c1ccccc1
• InChI: InChI=1/C18H19FN2O3S/c19-15-7-4-6-14(12-15)18(22)20-13-16-8-5-11-21(16)25(23,24)17-9-2-1-3-10-17/h1-4,6-7,9-10,12,16H,5,8,11,13H2,(H,20,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=53.3687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.425 g/mol
• logS: -4.08627
• SlogP: 2.4088
• Reactive groups: 0

Topological Properties

• Globularity: 0.130843
• Sterimol/B1: 2.80524
• Sterimol/B2: 4.36862
• Sterimol/B3: 4.49923
• Sterimol/B4: 5.78905
• Sterimol/L: 17.3477

Surface and Volume Properties

• Accessible surface: 579.634
• Positive charged surface: 312.857
• Negative charged surface: 266.777
• Volume: 323.25
• Hydrophobic surface: 499.604
• Hydrophilic surface: 80.03

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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