NCID-ZINC05023327

MMsINC code: MMs02429221

• 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)=78.7727 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: 0.082743
• Sterimol/B1: 3.71905
• Sterimol/B2: 4.77819
• Sterimol/B3: 6.13152
• Sterimol/B4: 10.4915
• Sterimol/L: 18.8679

Surface and Volume Properties

• Accessible surface: 820.975
• Positive charged surface: 492.301
• Negative charged surface: 328.675
• Volume: 446
• Hydrophobic surface: 588.689
• Hydrophilic surface: 232.286

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