ANALYTICONDISCOVERY-ZINC04221870

MMsINC code: MMs00030258

• Type: Neutral
• Formula: C₂₆H₃₃N₃O₈S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N
• InChI: InChI=1/C26H33N3O8S/c1-36-15-6-4-14(5-7-15)10-18(23(27)32)29-25(34)26(35)12-19(22(31)20(30)13-26)28-24(33)17-9-8-16(38-3)11-21(17)37-2/h4-9,11,18-20,22,30-31,35H,10,12-13H2,1-3H3,(H2,27,32)(H,28,33)(H,29,34)/t18-,19-,20+,22+,26-/m0/s1

Potential Energy
Epot(MMFF94)=166.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.629 g/mol
• logS: -4.87843
• SlogP: -0.01643
• Reactive groups: 0

Topological Properties

• Globularity: 0.0848685
• Sterimol/B1: 2.4827
• Sterimol/B2: 2.67106
• Sterimol/B3: 7.34847
• Sterimol/B4: 9.55797
• Sterimol/L: 21.7402

Surface and Volume Properties

• Accessible surface: 848.409
• Positive charged surface: 566.047
• Negative charged surface: 282.362
• Volume: 494.375
• Hydrophobic surface: 548.806
• Hydrophilic surface: 299.603

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0