ANALYTICONDISCOVERY-ZINC04151705

MMsINC code: MMs00029474

• Type: Neutral
• Formula: C₂₃H₃₃F₃N₄O₆S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)C(NC)C)C(=O)NC(C(C)C)C(OC)=O)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C23H33F3N4O6S/c1-13(2)19(22(33)36-5)28-20(31)18-12-16(9-10-30(18)21(32)14(3)27-4)29-37(34,35)17-8-6-7-15(11-17)23(24,25)26/h6-8,11,13-14,16,18-19,27,29H,9-10,12H2,1-5H3,(H,28,31)/t14-,16-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=149.675 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.599 g/mol
• logS: -4.30401
• SlogP: 1.5765
• Reactive groups: 0

Topological Properties

• Globularity: 0.124713
• Sterimol/B1: 2.34665
• Sterimol/B2: 3.53894
• Sterimol/B3: 7.07981
• Sterimol/B4: 10.4295
• Sterimol/L: 18.097

Surface and Volume Properties

• Accessible surface: 802.753
• Positive charged surface: 484.528
• Negative charged surface: 318.226
• Volume: 474.125
• Hydrophobic surface: 499.918
• Hydrophilic surface: 302.835

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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