PUBCHEM-ZINC02886221

MMsINC code: MMs02954090

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCCCC1)c1ccc(OCc2ccccc2)cc1)C
• InChI: InChI=1/C23H30N2O4S/c1-30(27,28)25(17-23(26)24-20-11-7-2-3-8-12-20)21-13-15-22(16-14-21)29-18-19-9-5-4-6-10-19/h4-6,9-10,13-16,20H,2-3,7-8,11-12,17-18H2,1H3,(H,24,26)

Potential Energy
Epot(MMFF94)=111.002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.569 g/mol
• logS: -5.27565
• SlogP: 4.137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0509012
• Sterimol/B1: 2.36317
• Sterimol/B2: 3.76377
• Sterimol/B3: 3.85978
• Sterimol/B4: 10.8776
• Sterimol/L: 19.8553

Surface and Volume Properties

• Accessible surface: 723.146
• Positive charged surface: 451.532
• Negative charged surface: 271.614
• Volume: 410.75
• Hydrophobic surface: 624.79
• Hydrophilic surface: 98.356

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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