ANALYTICONDISCOVERY-ZINC04221868

MMsINC code: MMs00030256

• Type: Neutral
• Formula: C₂₄H₂₈F₃N₃O₈S
• SMILES: S(=O)(=O)(NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C24H28F3N3O8S/c1-38-15-7-5-13(6-8-15)9-17(21(28)33)29-22(34)23(35)11-18(20(32)19(31)12-23)30-39(36,37)16-4-2-3-14(10-16)24(25,26)27/h2-8,10,17-20,30-32,35H,9,11-12H2,1H3,(H2,28,33)(H,29,34)/t17-,18-,19+,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=141.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.561 g/mol
• logS: -4.55505
• SlogP: 0.13187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835096
• Sterimol/B1: 2.5624
• Sterimol/B2: 2.62525
• Sterimol/B3: 6.13493
• Sterimol/B4: 11.005
• Sterimol/L: 17.5363

Surface and Volume Properties

• Accessible surface: 773.589
• Positive charged surface: 423.81
• Negative charged surface: 349.779
• Volume: 469.625
• Hydrophobic surface: 398.684
• Hydrophilic surface: 374.905

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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