ASINEX-ZINC00810025

MMsINC code: MMs00174821

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃S
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCc1cccnc1
• InChI: InChI=1/C21H27N3O3S/c25-21(23-16-18-5-4-14-22-15-18)13-10-17-8-11-20(12-9-17)28(26,27)24-19-6-2-1-3-7-19/h4-5,8-9,11-12,14-15,19,24H,1-3,6-7,10,13,16H2,(H,23,25)

Potential Energy
Epot(MMFF94)=22.5288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.531 g/mol
• logS: -3.29328
• SlogP: 3.20797
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479554
• Sterimol/B1: 2.49974
• Sterimol/B2: 3.63127
• Sterimol/B3: 5.36
• Sterimol/B4: 6.18113
• Sterimol/L: 21.5915

Surface and Volume Properties

• Accessible surface: 702.935
• Positive charged surface: 476.448
• Negative charged surface: 226.488
• Volume: 385.5
• Hydrophobic surface: 558.656
• Hydrophilic surface: 144.279

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