NCID-ZINC05461716

MMsINC code: MMs02464002

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-19(2,3)26-18(25)21-14(10-11-27-4)16(22)20-15(17(23)24)12-13-8-6-5-7-9-13/h5-9,14-15H,10-12H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=73.8685 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.01299
• SlogP: 2.44487
• Reactive groups: 0

Topological Properties

• Globularity: 0.164302
• Sterimol/B1: 2.59997
• Sterimol/B2: 4.68777
• Sterimol/B3: 4.94115
• Sterimol/B4: 8.83115
• Sterimol/L: 15.2457

Surface and Volume Properties

• Accessible surface: 685.457
• Positive charged surface: 413.583
• Negative charged surface: 271.874
• Volume: 381.25
• Hydrophobic surface: 451.262
• Hydrophilic surface: 234.195

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