ANALYTICONDISCOVERY-ZINC04222406

MMsINC code: MMs00030844

• Type: Neutral
• Formula: C₂₉H₃₉F₂N₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)NC(CC(C)C)CO)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H39F2N3O5S/c1-15(2)10-16(13-35)32-23(38)11-17-25-20(12-21-28(17,3)9-8-22(37)29(21,4)14-36)40-27(33-25)34-26(39)24-18(30)6-5-7-19(24)31/h5-7,15-17,21-22,35-37H,8-14H2,1-4H3,(H,32,38)(H,33,34,39)/t16-,17-,21+,22-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=210.303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.709 g/mol
• logS: -6.32015
• SlogP: 4.00237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0846063
• Sterimol/B1: 2.2721
• Sterimol/B2: 3.60006
• Sterimol/B3: 5.47118
• Sterimol/B4: 12.2154
• Sterimol/L: 18.5479

Surface and Volume Properties

• Accessible surface: 840.673
• Positive charged surface: 539.852
• Negative charged surface: 300.821
• Volume: 521.875
• Hydrophobic surface: 587.398
• Hydrophilic surface: 253.275

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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