ENAMINE-ZINC03451729

MMsINC code: MMs01451114

• Type: Neutral
• Formula: C₁₉H₂₂FN₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CNC(=O)C(NC(=O)c1ccccc1F)C(C)C
• InChI: InChI=1/C19H22FN3O4S/c1-12(2)17(23-18(24)15-5-3-4-6-16(15)20)19(25)22-11-13-7-9-14(10-8-13)28(21,26)27/h3-10,12,17H,11H2,1-2H3,(H,22,25)(H,23,24)(H2,21,26,27)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=49.9247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.466 g/mol
• logS: -4.72382
• SlogP: 1.8103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0652022
• Sterimol/B1: 2.45436
• Sterimol/B2: 2.74058
• Sterimol/B3: 5.50742
• Sterimol/B4: 6.292
• Sterimol/L: 20.6609

Surface and Volume Properties

• Accessible surface: 665.651
• Positive charged surface: 366.208
• Negative charged surface: 299.443
• Volume: 359.875
• Hydrophobic surface: 438.576
• Hydrophilic surface: 227.075

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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