ANALYTICONDISCOVERY-ZINC04222394

MMsINC code: MMs00030830

• Type: Neutral
• Formula: C₂₆H₃₁F₂N₃O₄S
• SMILES: s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)NC1CC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H31F2N3O4S/c1-25-9-8-19(33)26(2,12-32)18(25)11-17-22(14(25)10-20(34)29-13-6-7-13)30-24(36-17)31-23(35)21-15(27)4-3-5-16(21)28/h3-5,13-14,18-19,32-33H,6-12H2,1-2H3,(H,29,34)(H,30,31,35)/t14-,18+,19-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=204.741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.613 g/mol
• logS: -5.51565
• SlogP: 3.75777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688832
• Sterimol/B1: 2.43706
• Sterimol/B2: 5.25167
• Sterimol/B3: 5.41001
• Sterimol/B4: 7.5386
• Sterimol/L: 19.3857

Surface and Volume Properties

• Accessible surface: 759.649
• Positive charged surface: 468.629
• Negative charged surface: 291.02
• Volume: 457.5
• Hydrophobic surface: 529.768
• Hydrophilic surface: 229.881

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0