NCID-ZINC05729445

MMsINC code: MMs02491138

• Type: Neutral
• Formula: C₂₂H₂₈F₃N₅O₅S
• SMILES: S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(NC(=O)CC(C)C)(C(OCC)=O)C(F)(F)F)cc1
• InChI: InChI=1/C22H28F3N5O5S/c1-6-35-19(32)21(22(23,24)25,29-18(31)11-13(2)3)28-16-7-9-17(10-8-16)36(33,34)30-20-26-14(4)12-15(5)27-20/h7-10,12-13,28H,6,11H2,1-5H3,(H,29,31)(H,26,27,30)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=98.2899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.556 g/mol
• logS: -6.26103
• SlogP: 3.71004
• Reactive groups: 1

Topological Properties

• Globularity: 0.17092
• Sterimol/B1: 2.47607
• Sterimol/B2: 5.27775
• Sterimol/B3: 7.15983
• Sterimol/B4: 7.74706
• Sterimol/L: 16.0675

Surface and Volume Properties

• Accessible surface: 728.239
• Positive charged surface: 412.489
• Negative charged surface: 315.75
• Volume: 451.25
• Hydrophobic surface: 445.506
• Hydrophilic surface: 282.733

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0