ASINEX-ZINC00810149

MMsINC code: MMs00174916

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃S
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCc1ncccc1
• InChI: InChI=1/C21H27N3O3S/c25-21(23-16-19-8-4-5-15-22-19)14-11-17-9-12-20(13-10-17)28(26,27)24-18-6-2-1-3-7-18/h4-5,8-10,12-13,15,18,24H,1-3,6-7,11,14,16H2,(H,23,25)

Potential Energy
Epot(MMFF94)=28.1869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.531 g/mol
• logS: -3.4462
• SlogP: 3.20797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454318
• Sterimol/B1: 2.51171
• Sterimol/B2: 3.53738
• Sterimol/B3: 5.30169
• Sterimol/B4: 6.28289
• Sterimol/L: 21.5998

Surface and Volume Properties

• Accessible surface: 710.675
• Positive charged surface: 468.056
• Negative charged surface: 242.619
• Volume: 385.75
• Hydrophobic surface: 566.222
• Hydrophilic surface: 144.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1