ANALYTICONDISCOVERY-ZINC04221802

MMsINC code: MMs00030179

• Type: Neutral
• Formula: C₂₄H₂₆F₃N₃O₇S
• SMILES: S(=O)(=O)(NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C24H26F3N3O7S/c1-37-16-7-5-13(6-8-16)9-19(22(28)33)29-23(34)14-10-18(21(32)20(31)11-14)30-38(35,36)17-4-2-3-15(12-17)24(25,26)27/h2-8,10,12,18-21,30-32H,9,11H2,1H3,(H2,28,33)(H,29,34)/t18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=102.142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.546 g/mol
• logS: -4.75138
• SlogP: 0.93707
• Reactive groups: 0

Topological Properties

• Globularity: 0.272284
• Sterimol/B1: 2.354
• Sterimol/B2: 6.05344
• Sterimol/B3: 6.31654
• Sterimol/B4: 9.13912
• Sterimol/L: 16.6733

Surface and Volume Properties

• Accessible surface: 776.198
• Positive charged surface: 423.52
• Negative charged surface: 352.678
• Volume: 457.375
• Hydrophobic surface: 395.966
• Hydrophilic surface: 380.232

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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