NCID-ZINC05023330

MMsINC code: MMs02429225

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C24H30N2O5S/c1-17(2)13-20(23(28)29)25-22(27)21(16-32-15-19-11-7-4-8-12-19)26-24(30)31-14-18-9-5-3-6-10-18/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=77.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.579 g/mol
• logS: -6.09544
• SlogP: 4.3631
• Reactive groups: 0

Topological Properties

• Globularity: 0.115054
• Sterimol/B1: 2.47948
• Sterimol/B2: 7.45371
• Sterimol/B3: 8.09311
• Sterimol/B4: 8.5379
• Sterimol/L: 17.328

Surface and Volume Properties

• Accessible surface: 824.652
• Positive charged surface: 497.976
• Negative charged surface: 326.676
• Volume: 444.25
• Hydrophobic surface: 594.058
• Hydrophilic surface: 230.594

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0