ANALYTICONDISCOVERY-ZINC04147252

MMsINC code: MMs00028971

• Type: Neutral
• Formula: C₂₉H₃₃FN₄O₄S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H33FN4O4S/c1-28-10-9-23(36)29(2,16-35)22(28)13-21-25(20(28)12-24(37)32-15-17-4-3-11-31-14-17)33-27(39-21)34-26(38)18-5-7-19(30)8-6-18/h3-8,11,14,20,22-23,35-36H,9-10,12-13,15-16H2,1-2H3,(H,32,37)(H,33,34,38)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=214.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.671 g/mol
• logS: -5.17805
• SlogP: 4.31787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545478
• Sterimol/B1: 2.56162
• Sterimol/B2: 4.79579
• Sterimol/B3: 8.31423
• Sterimol/B4: 8.80228
• Sterimol/L: 18.8885

Surface and Volume Properties

• Accessible surface: 814.878
• Positive charged surface: 528.868
• Negative charged surface: 286.009
• Volume: 499.875
• Hydrophobic surface: 601.614
• Hydrophilic surface: 213.264

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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