PUBCHEM-ZINC04763889

MMsINC code: MMs03168025

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(CC)C)C(OC)=O)C
• InChI: InChI=1/C20H30N2O5S/c1-5-14(2)17(19(24)26-3)22-18(23)16(11-12-28-4)21-20(25)27-13-15-9-7-6-8-10-15/h6-10,14,16-17H,5,11-13H2,1-4H3,(H,21,25)(H,22,23)/t14-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=75.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.535 g/mol
• logS: -4.62819
• SlogP: 3.0048
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619665
• Sterimol/B1: 2.18898
• Sterimol/B2: 2.90081
• Sterimol/B3: 4.94175
• Sterimol/B4: 11.3777
• Sterimol/L: 19.4917

Surface and Volume Properties

• Accessible surface: 740.551
• Positive charged surface: 486.207
• Negative charged surface: 254.344
• Volume: 399.75
• Hydrophobic surface: 566.05
• Hydrophilic surface: 174.501

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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