IFLAB-ZINC03017377

MMsINC code: MMs02004824

• Type: Neutral
• Formula: C₁₆H₂₀FN₃O₅S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1
• InChI: InChI=1/C16H20FN3O5S/c17-11-2-6-13(7-3-11)26(23,24)20-8-1-9-25-14(20)10-18-15(21)16(22)19-12-4-5-12/h2-3,6-7,12,14H,1,4-5,8-10H2,(H,18,21)(H,19,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=97.4025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.416 g/mol
• logS: -2.86492
• SlogP: -0.0424
• Reactive groups: 0

Topological Properties

• Globularity: 0.123511
• Sterimol/B1: 2.76425
• Sterimol/B2: 2.77483
• Sterimol/B3: 4.85435
• Sterimol/B4: 9.38177
• Sterimol/L: 15.9963

Surface and Volume Properties

• Accessible surface: 601.244
• Positive charged surface: 375.962
• Negative charged surface: 225.281
• Volume: 327.125
• Hydrophobic surface: 443.282
• Hydrophilic surface: 157.962

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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