ANALYTICONDISCOVERY-ZINC04221879

MMsINC code: MMs00030267

• Type: Neutral
• Formula: C₂₃H₂₆F₃N₃O₈S
• SMILES: S(=O)(=O)(NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C23H26F3N3O8S/c24-23(25,26)13-2-1-3-15(9-13)38(36,37)29-17-10-22(35,11-18(31)19(17)32)21(34)28-16(20(27)33)8-12-4-6-14(30)7-5-12/h1-7,9,16-19,29-32,35H,8,10-11H2,(H2,27,33)(H,28,34)/t16-,17-,18+,19+,22-/m0/s1

Potential Energy
Epot(MMFF94)=130.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 561.534 g/mol
• logS: -4.14272
• SlogP: -0.17113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603648
• Sterimol/B1: 2.41616
• Sterimol/B2: 5.75368
• Sterimol/B3: 5.77398
• Sterimol/B4: 6.68734
• Sterimol/L: 18.3981

Surface and Volume Properties

• Accessible surface: 747.896
• Positive charged surface: 383.709
• Negative charged surface: 364.186
• Volume: 450.125
• Hydrophobic surface: 325.031
• Hydrophilic surface: 422.865

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0