PUBCHEM-ZINC02956505

MMsINC code: MMs02966543

• Type: Ionized
• Formula: C₂₂H₂₃N₂O₅S-
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1ccccc1OC)=C/c1ccccc1)C(=O)[O-])C
• InChI: InChI=1/C22H24N2O5S/c1-29-19-11-7-6-10-16(19)20(25)24-18(14-15-8-4-3-5-9-15)21(26)23-17(22(27)28)12-13-30-2/h3-11,14,17H,12-13H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/p-1/b18-14+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=97.6287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.501 g/mol
• logS: -5.54317
• SlogP: 1.4539
• Reactive groups: 0

Topological Properties

• Globularity: 0.082557
• Sterimol/B1: 2.34182
• Sterimol/B2: 4.03411
• Sterimol/B3: 4.25097
• Sterimol/B4: 9.27895
• Sterimol/L: 17.8549

Surface and Volume Properties

• Accessible surface: 666.453
• Positive charged surface: 394.259
• Negative charged surface: 272.194
• Volume: 405.625
• Hydrophobic surface: 504.635
• Hydrophilic surface: 161.818

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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