PUBCHEM-ZINC01092774

MMsINC code: MMs02768124

• Type: Neutral
• Formula: C₂₃H₂₀N₂O₅S
• SMILES: S(=O)(=O)(N1CCCc2c1cccc2)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O
• InChI: InChI=1/C23H20N2O5S/c26-22(24-19-10-3-8-18(14-19)23(27)28)17-7-4-11-20(15-17)31(29,30)25-13-5-9-16-6-1-2-12-21(16)25/h1-4,6-8,10-12,14-15H,5,9,13H2,(H,24,26)(H,27,28)

Potential Energy
Epot(MMFF94)=114.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.488 g/mol
• logS: -5.44733
• SlogP: 3.77857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727116
• Sterimol/B1: 2.48753
• Sterimol/B2: 3.62931
• Sterimol/B3: 4.98045
• Sterimol/B4: 9.766
• Sterimol/L: 17.5695

Surface and Volume Properties

• Accessible surface: 666.058
• Positive charged surface: 367.93
• Negative charged surface: 298.128
• Volume: 385.625
• Hydrophobic surface: 483.261
• Hydrophilic surface: 182.797

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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