ANALYTICONDISCOVERY-ZINC04222483

MMsINC code: MMs00030930

• Type: Neutral
• Formula: C₂₇H₃₄FN₃O₅S
• SMILES: s1c2c(nc1NC(=O)c1cc(F)ccc1)C(CC(=O)N1CCOCC1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C27H34FN3O5S/c1-26-7-6-21(33)27(2,15-32)20(26)14-19-23(18(26)13-22(34)31-8-10-36-11-9-31)29-25(37-19)30-24(35)16-4-3-5-17(28)12-16/h3-5,12,18,20-21,32-33H,6-11,13-15H2,1-2H3,(H,29,30,35)/t18-,20+,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=225.792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.649 g/mol
• logS: -4.85378
• SlogP: 3.19887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648768
• Sterimol/B1: 2.67704
• Sterimol/B2: 4.82219
• Sterimol/B3: 6.32523
• Sterimol/B4: 6.73611
• Sterimol/L: 19.3997

Surface and Volume Properties

• Accessible surface: 755.103
• Positive charged surface: 512.944
• Negative charged surface: 242.159
• Volume: 474.75
• Hydrophobic surface: 568.773
• Hydrophilic surface: 186.33

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