ANALYTICONDISCOVERY-ZINC04222424

MMsINC code: MMs00030863

• Type: Neutral
• Formula: C₂₉H₃₇FN₄O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)N1CCN(CC1)C(=O)C)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C29H37FN4O5S/c1-17(36)33-10-12-34(13-11-33)24(38)14-20-25-21(15-22-28(20,2)9-8-23(37)29(22,3)16-35)40-27(31-25)32-26(39)18-4-6-19(30)7-5-18/h4-7,20,22-23,35,37H,8-16H2,1-3H3,(H,31,32,39)/t20-,22+,23-,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=232.836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.702 g/mol
• logS: -4.78508
• SlogP: 3.03077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0635036
• Sterimol/B1: 2.46286
• Sterimol/B2: 3.78839
• Sterimol/B3: 3.98897
• Sterimol/B4: 13.1267
• Sterimol/L: 18.7433

Surface and Volume Properties

• Accessible surface: 819.287
• Positive charged surface: 532.654
• Negative charged surface: 286.634
• Volume: 513.875
• Hydrophobic surface: 604.949
• Hydrophilic surface: 214.338

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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