IFLAB-ZINC02691818

MMsINC code: MMs01993936

• Type: Neutral
• Formula: C₂₁H₂₀F₃N₃O₄S₂
• SMILES: S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCOc1cc(ccc1)C(F)(F)F)CS(=O)(=O)C2
• InChI: InChI=1/C21H20F3N3O4S2/c22-21(23,24)14-2-1-3-16(10-14)31-9-8-25-19(28)13-4-6-15(7-5-13)26-20-27-17-11-33(29,30)12-18(17)32-20/h1-7,10,17-18H,8-9,11-12H2,(H,25,28)(H,26,27)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=113.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.534 g/mol
• logS: -6.18583
• SlogP: 3.506
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405055
• Sterimol/B1: 3.24269
• Sterimol/B2: 5.0304
• Sterimol/B3: 5.50862
• Sterimol/B4: 5.55748
• Sterimol/L: 22.024

Surface and Volume Properties

• Accessible surface: 742.148
• Positive charged surface: 365.975
• Negative charged surface: 376.173
• Volume: 403.375
• Hydrophobic surface: 446.449
• Hydrophilic surface: 295.699

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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