ASINEX-ZINC01364911

MMsINC code: MMs00248365

• Type: Neutral
• Formula: C₂₃H₂₇FN₂O₂S
• SMILES: s1cc(cc1)CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(F)cc1)CC=C
• InChI: InChI=1/C23H27FN2O2S/c1-2-13-26(21(27)15-17-12-14-29-16-17)22(18-8-10-19(24)11-9-18)23(28)25-20-6-4-3-5-7-20/h2,8-12,14,16,20,22H,1,3-7,13,15H2,(H,25,28)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=100.252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.545 g/mol
• logS: -5.34306
• SlogP: 4.72997
• Reactive groups: 0

Topological Properties

• Globularity: 0.153387
• Sterimol/B1: 2.12196
• Sterimol/B2: 2.51965
• Sterimol/B3: 7.35981
• Sterimol/B4: 10.1712
• Sterimol/L: 17.7163

Surface and Volume Properties

• Accessible surface: 697.428
• Positive charged surface: 403.972
• Negative charged surface: 293.456
• Volume: 399
• Hydrophobic surface: 618.923
• Hydrophilic surface: 78.505

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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