PUBCHEM-ZINC04175269

MMsINC code: MMs03096236

• Type: Neutral
• Formula: C₂₁H₂₃F₃N₂O₄S
• SMILES: s1cccc1C(=O)NC1(C2=C(N(CC3OCCC3)C1=O)CC(CC2=O)(C)C)C(F)(F)F
• InChI: InChI=1/C21H23F3N2O4S/c1-19(2)9-13-16(14(27)10-19)20(21(22,23)24,25-17(28)15-6-4-8-31-15)18(29)26(13)11-12-5-3-7-30-12/h4,6,8,12H,3,5,7,9-11H2,1-2H3,(H,25,28)/t12-,20-/m1/s1

Potential Energy
Epot(MMFF94)=95.7342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.485 g/mol
• logS: -5.38831
• SlogP: 3.8633
• Reactive groups: 1

Topological Properties

• Globularity: 0.212508
• Sterimol/B1: 2.32637
• Sterimol/B2: 3.80325
• Sterimol/B3: 5.7394
• Sterimol/B4: 8.81852
• Sterimol/L: 16.9595

Surface and Volume Properties

• Accessible surface: 643.924
• Positive charged surface: 354.365
• Negative charged surface: 289.559
• Volume: 385.75
• Hydrophobic surface: 471.114
• Hydrophilic surface: 172.81

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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