AURORAFEINCHEMIE-ZINC03403208

MMsINC code: MMs00456203

• Type: Neutral
• Formula: C₁₉H₁₉FN₂O₄S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1F
• InChI: InChI=1/C19H19FN2O4S/c1-13(23)14-6-4-7-15(12-14)21-19(24)17-9-5-11-22(17)27(25,26)18-10-3-2-8-16(18)20/h2-4,6-8,10,12,17H,5,9,11H2,1H3,(H,21,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=83.3016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.435 g/mol
• logS: -4.4545
• SlogP: 2.8201
• Reactive groups: 0

Topological Properties

• Globularity: 0.071018
• Sterimol/B1: 3.3781
• Sterimol/B2: 4.45654
• Sterimol/B3: 4.56637
• Sterimol/B4: 7.05534
• Sterimol/L: 16.156

Surface and Volume Properties

• Accessible surface: 613.551
• Positive charged surface: 343.022
• Negative charged surface: 270.529
• Volume: 342.25
• Hydrophobic surface: 501.875
• Hydrophilic surface: 111.676

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1