PUBCHEM-ZINC04760711

MMsINC code: MMs03167137

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=56.4041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.52931
• SlogP: 2.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.091147
• Sterimol/B1: 3.04825
• Sterimol/B2: 3.48444
• Sterimol/B3: 6.41141
• Sterimol/B4: 10.2965
• Sterimol/L: 18.6445

Surface and Volume Properties

• Accessible surface: 724.752
• Positive charged surface: 441.159
• Negative charged surface: 283.592
• Volume: 384.625
• Hydrophobic surface: 479.089
• Hydrophilic surface: 245.663

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