PUBCHEM-ZINC02956501

MMsINC code: MMs02966541

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=98.4824 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: 0.1135
• Sterimol/B1: 2.58692
• Sterimol/B2: 3.43823
• Sterimol/B3: 5.16218
• Sterimol/B4: 8.02751
• Sterimol/L: 17.9492

Surface and Volume Properties

• Accessible surface: 670.588
• Positive charged surface: 391.778
• Negative charged surface: 278.81
• Volume: 403
• Hydrophobic surface: 504.014
• Hydrophilic surface: 166.574

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