NCID-ZINC05409787

MMsINC code: MMs02459746

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(OC)=O)C
• InChI: InChI=1/C22H31N3O5S/c1-22(2,3)30-21(28)25-18(12-14-13-23-16-9-7-6-8-15(14)16)19(26)24-17(10-11-31-5)20(27)29-4/h6-9,13,17-18,23H,10-12H2,1-5H3,(H,24,26)(H,25,28)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=105.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.572 g/mol
• logS: -4.71522
• SlogP: 3.01457
• Reactive groups: 0

Topological Properties

• Globularity: 0.189857
• Sterimol/B1: 3.68284
• Sterimol/B2: 5.34923
• Sterimol/B3: 5.4604
• Sterimol/B4: 8.83621
• Sterimol/L: 17.045

Surface and Volume Properties

• Accessible surface: 740.784
• Positive charged surface: 489.882
• Negative charged surface: 247.768
• Volume: 429.375
• Hydrophobic surface: 523.294
• Hydrophilic surface: 217.49

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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