IFLAB-ZINC04357508

MMsINC code: MMs02046810

• Type: Neutral
• Formula: C₁₇H₂₄FN₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCOC)c1ccc(F)cc1C
• InChI: InChI=1/C17H24FN3O6S/c1-12-10-13(18)4-5-14(12)28(24,25)21-7-3-8-27-15(21)11-20-17(23)16(22)19-6-9-26-2/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=113.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.458 g/mol
• logS: -2.61565
• SlogP: -0.24998
• Reactive groups: 0

Topological Properties

• Globularity: 0.109615
• Sterimol/B1: 2.38776
• Sterimol/B2: 4.94066
• Sterimol/B3: 5.89575
• Sterimol/B4: 7.24973
• Sterimol/L: 17.5928

Surface and Volume Properties

• Accessible surface: 645.711
• Positive charged surface: 445.976
• Negative charged surface: 199.735
• Volume: 358.75
• Hydrophobic surface: 523.261
• Hydrophilic surface: 122.45

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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