ANALYTICONDISCOVERY-ZINC04222416

MMsINC code: MMs00030855

• Type: Neutral
• Formula: C₂₆H₃₄FN₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1ccc(F)cc1)C(CC(=O)NCCOC)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C26H34FN3O5S/c1-25-9-8-20(32)26(2,14-31)19(25)13-18-22(17(25)12-21(33)28-10-11-35-3)29-24(36-18)30-23(34)15-4-6-16(27)7-5-15/h4-7,17,19-20,31-32H,8-14H2,1-3H3,(H,28,33)(H,29,30,34)/t17-,19+,20-,25+,26+/m1/s1

Potential Energy
Epot(MMFF94)=210.212 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.638 g/mol
• logS: -4.81093
• SlogP: 3.10267
• Reactive groups: 0

Topological Properties

• Globularity: 0.0508423
• Sterimol/B1: 2.45908
• Sterimol/B2: 4.86491
• Sterimol/B3: 7.06988
• Sterimol/B4: 9.32375
• Sterimol/L: 19.4471

Surface and Volume Properties

• Accessible surface: 780.966
• Positive charged surface: 539.577
• Negative charged surface: 241.39
• Volume: 469.75
• Hydrophobic surface: 583.043
• Hydrophilic surface: 197.923

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: 1