IFLAB-ZINC04519194

MMsINC code: MMs02058379

• Type: Neutral
• Formula: C₁₈H₂₁FN₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NCCCC)c1occc1)c1ccc(F)cc1
• InChI: InChI=1/C18H21FN2O5S/c1-2-3-10-20-17(22)18(23)21-12-16(15-5-4-11-26-15)27(24,25)14-8-6-13(19)7-9-14/h4-9,11,16H,2-3,10,12H2,1H3,(H,20,22)(H,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=60.4632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.439 g/mol
• logS: -4.72936
• SlogP: 2.0617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293505
• Sterimol/B1: 3.79502
• Sterimol/B2: 3.91961
• Sterimol/B3: 5.31967
• Sterimol/B4: 5.41989
• Sterimol/L: 20.1731

Surface and Volume Properties

• Accessible surface: 652.076
• Positive charged surface: 379.089
• Negative charged surface: 272.986
• Volume: 349
• Hydrophobic surface: 485.574
• Hydrophilic surface: 166.502

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