ANALYTICONDISCOVERY-ZINC04221849

MMsINC code: MMs00030239

• Type: Neutral
• Formula: C₂₃H₂₆F₃N₃O₇S
• SMILES: S(=O)(=O)(NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C23H26F3N3O7S/c24-23(25,26)14-7-4-8-15(10-14)37(35,36)29-17-11-22(34,12-18(30)19(17)31)21(33)28-16(20(27)32)9-13-5-2-1-3-6-13/h1-8,10,16-19,29-31,34H,9,11-12H2,(H2,27,32)(H,28,33)/t16-,17+,18-,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=127.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.535 g/mol
• logS: -4.50467
• SlogP: 0.12327
• Reactive groups: 0

Topological Properties

• Globularity: 0.112622
• Sterimol/B1: 2.5512
• Sterimol/B2: 4.45409
• Sterimol/B3: 5.43163
• Sterimol/B4: 9.20732
• Sterimol/L: 17.3655

Surface and Volume Properties

• Accessible surface: 735.353
• Positive charged surface: 377.801
• Negative charged surface: 357.552
• Volume: 443.875
• Hydrophobic surface: 381.361
• Hydrophilic surface: 353.992

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 2
• Oprea's lead like rule: 0