ENAMINE-ZINC02837707

MMsINC code: MMs01287850

• Type: Neutral
• Formula: C₂₀H₂₀F₃N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCC=C)c1cc(ccc1)C(F)(F)F)C
• InChI: InChI=1/C20H20F3N3O4S/c1-3-11-24-19(28)16-9-4-5-10-17(16)25-18(27)13-26(31(2,29)30)15-8-6-7-14(12-15)20(21,22)23/h3-10,12H,1,11,13H2,2H3,(H,24,28)(H,25,27)

Potential Energy
Epot(MMFF94)=110.641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.457 g/mol
• logS: -4.99378
• SlogP: 3.3374
• Reactive groups: 0

Topological Properties

• Globularity: 0.155801
• Sterimol/B1: 2.30106
• Sterimol/B2: 3.155
• Sterimol/B3: 7.29905
• Sterimol/B4: 7.91499
• Sterimol/L: 17.3253

Surface and Volume Properties

• Accessible surface: 697.134
• Positive charged surface: 330.81
• Negative charged surface: 366.324
• Volume: 381.5
• Hydrophobic surface: 424.81
• Hydrophilic surface: 272.324

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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