PUBCHEM-ZINC02850412

MMsINC code: MMs02937869

• Type: Ionized
• Formula: C₂₃H₁₉N₂O₅S-
• SMILES: S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(ccc1)C(=O)N1CCCc2c1cccc2
• InChI: InChI=1/C23H20N2O5S/c26-22(25-14-6-9-16-7-1-4-13-21(16)25)17-8-5-10-18(15-17)31(29,30)24-20-12-3-2-11-19(20)23(27)28/h1-5,7-8,10-13,15,24H,6,9,14H2,(H,27,28)/p-1

Potential Energy
Epot(MMFF94)=52.6206 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.48 g/mol
• logS: -5.52621
• SlogP: 2.44387
• Reactive groups: 0

Topological Properties

• Globularity: 0.192881
• Sterimol/B1: 3.52963
• Sterimol/B2: 4.9641
• Sterimol/B3: 5.55353
• Sterimol/B4: 5.70125
• Sterimol/L: 15.6236

Surface and Volume Properties

• Accessible surface: 601.102
• Positive charged surface: 298.047
• Negative charged surface: 303.055
• Volume: 384.625
• Hydrophobic surface: 441.555
• Hydrophilic surface: 159.547

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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