ANALYTICONDISCOVERY-ZINC04147259

MMsINC code: MMs00028972

• Type: Neutral
• Formula: C₂₉H₃₃FN₄O₄S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H33FN4O4S/c1-28-9-8-23(36)29(2,16-35)22(28)13-21-25(20(28)12-24(37)32-15-17-5-4-10-31-14-17)33-27(39-21)34-26(38)18-6-3-7-19(30)11-18/h3-7,10-11,14,20,22-23,35-36H,8-9,12-13,15-16H2,1-2H3,(H,32,37)(H,33,34,38)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=211.778 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: 0.0546521
• Sterimol/B1: 2.56001
• Sterimol/B2: 4.7936
• Sterimol/B3: 8.35607
• Sterimol/B4: 8.77365
• Sterimol/L: 18.5891

Surface and Volume Properties

• Accessible surface: 815.142
• Positive charged surface: 529.631
• Negative charged surface: 285.511
• Volume: 498.375
• Hydrophobic surface: 601.815
• Hydrophilic surface: 213.327

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