PUBCHEM-ZINC02076157

MMsINC code: MMs02869936

• Type: Neutral
• Formula: C₂₆H₂₄N₂O₅S
• SMILES: S\1\C(=C/c2c3cc(OCC)ccc3ccc2OCC)\C(=O)N(C)/C/1=N\c1ccc(cc1)C(O)=O
• InChI: InChI=1/C26H24N2O5S/c1-4-32-19-12-8-16-9-13-22(33-5-2)21(20(16)14-19)15-23-24(29)28(3)26(34-23)27-18-10-6-17(7-11-18)25(30)31/h6-15H,4-5H2,1-3H3,(H,30,31)/b23-15-,27-26-

Potential Energy
Epot(MMFF94)=115.861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.553 g/mol
• logS: -7.50576
• SlogP: 5.5692
• Reactive groups: 0

Topological Properties

• Globularity: 0.166811
• Sterimol/B1: 3.0658
• Sterimol/B2: 5.90297
• Sterimol/B3: 6.56242
• Sterimol/B4: 7.35619
• Sterimol/L: 19.1839

Surface and Volume Properties

• Accessible surface: 752.888
• Positive charged surface: 481.658
• Negative charged surface: 260.413
• Volume: 439.125
• Hydrophobic surface: 551.847
• Hydrophilic surface: 201.041

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0