PUBCHEM-ZINC05962739

MMsINC code: MMs03463004

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(C(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C19H28N2O5S/c1-12(2)11-14(20-18(25)26-19(3,4)5)15(22)21-16(17(23)24)27-13-9-7-6-8-10-13/h6-10,12,14,16H,11H2,1-5H3,(H,20,25)(H,21,22)(H,23,24)/t14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=90.0331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -5.24586
• SlogP: 3.245
• Reactive groups: 0

Topological Properties

• Globularity: 0.083555
• Sterimol/B1: 2.23784
• Sterimol/B2: 2.51605
• Sterimol/B3: 6.0469
• Sterimol/B4: 8.61948
• Sterimol/L: 18.4952

Surface and Volume Properties

• Accessible surface: 688.596
• Positive charged surface: 410.345
• Negative charged surface: 278.251
• Volume: 377.875
• Hydrophobic surface: 418.135
• Hydrophilic surface: 270.461

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: 1