ASINEX-ZINC05000509

MMsINC code: MMs00429571

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃S
• SMILES: s1cccc1C(=O)NCC(=O)N(C(C(=O)NC(C)(C)C)c1ccccc1)CC=C
• InChI: InChI=1/C22H27N3O3S/c1-5-13-25(18(26)15-23-20(27)17-12-9-14-29-17)19(16-10-7-6-8-11-16)21(28)24-22(2,3)4/h5-12,14,19H,1,13,15H2,2-4H3,(H,23,27)(H,24,28)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=112.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.542 g/mol
• logS: -4.82259
• SlogP: 3.244
• Reactive groups: 0

Topological Properties

• Globularity: 0.104946
• Sterimol/B1: 2.29589
• Sterimol/B2: 3.92379
• Sterimol/B3: 5.42523
• Sterimol/B4: 8.89577
• Sterimol/L: 19.0275

Surface and Volume Properties

• Accessible surface: 698.461
• Positive charged surface: 391.745
• Negative charged surface: 306.716
• Volume: 403.5
• Hydrophobic surface: 525.336
• Hydrophilic surface: 173.125

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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