ANALYTICONDISCOVERY-ZINC04237043

MMsINC code: MMs00032882

• Type: Neutral
• Formula: C₂₉H₃₉F₂N₃O₄S
• SMILES: s1c2c(nc1NC(=O)CCCCC)C(CC(=O)NCc1cc(F)cc(F)c1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H39F2N3O4S/c1-4-5-6-7-24(37)33-27-34-26-20(13-25(38)32-15-17-10-18(30)12-19(31)11-17)28(2)9-8-23(36)29(3,16-35)22(28)14-21(26)39-27/h10-12,20,22-23,35-36H,4-9,13-16H2,1-3H3,(H,32,38)(H,33,34,37)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=180.671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.71 g/mol
• logS: -6.71806
• SlogP: 5.32847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498156
• Sterimol/B1: 3.53499
• Sterimol/B2: 3.69026
• Sterimol/B3: 3.91666
• Sterimol/B4: 13.3407
• Sterimol/L: 21.0611

Surface and Volume Properties

• Accessible surface: 868.535
• Positive charged surface: 581.878
• Negative charged surface: 286.656
• Volume: 516.75
• Hydrophobic surface: 642.669
• Hydrophilic surface: 225.866

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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