ANALYTICONDISCOVERY-ZINC04222400

MMsINC code: MMs00030836

• Type: Neutral
• Formula: C₂₉H₃₈F₂N₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1c(F)cccc1F)C(CC(=O)NCCN1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H38F2N4O5S/c1-28-7-6-22(37)29(2,16-36)21(28)15-20-25(17(28)14-23(38)32-8-9-35-10-12-40-13-11-35)33-27(41-20)34-26(39)24-18(30)4-3-5-19(24)31/h3-5,17,21-22,36-37H,6-16H2,1-2H3,(H,32,38)(H,33,34,39)/t17-,21+,22-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=232.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.708 g/mol
• logS: -5.15264
• SlogP: 2.92757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0538315
• Sterimol/B1: 2.49654
• Sterimol/B2: 5.20185
• Sterimol/B3: 6.08944
• Sterimol/B4: 8.92512
• Sterimol/L: 18.839

Surface and Volume Properties

• Accessible surface: 860.386
• Positive charged surface: 593.244
• Negative charged surface: 267.143
• Volume: 524
• Hydrophobic surface: 655.691
• Hydrophilic surface: 204.695

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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