IFLAB-ZINC04519180

MMsINC code: MMs02058365

• Type: Neutral
• Formula: C₁₇H₁₉FN₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NCCC)c1occc1)c1ccc(F)cc1
• InChI: InChI=1/C17H19FN2O5S/c1-2-9-19-16(21)17(22)20-11-15(14-4-3-10-25-14)26(23,24)13-7-5-12(18)6-8-13/h3-8,10,15H,2,9,11H2,1H3,(H,19,21)(H,20,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=60.4725 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.412 g/mol
• logS: -4.21414
• SlogP: 1.6716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355574
• Sterimol/B1: 3.80295
• Sterimol/B2: 3.92478
• Sterimol/B3: 4.63124
• Sterimol/B4: 6.10786
• Sterimol/L: 18.9471

Surface and Volume Properties

• Accessible surface: 621.192
• Positive charged surface: 352.754
• Negative charged surface: 268.438
• Volume: 332
• Hydrophobic surface: 456.853
• Hydrophilic surface: 164.339

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