PUBCHEM-ZINC06352220

MMsINC code: MMs03681826

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄S
• SMILES: SC(CCCCC)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=82.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.509 g/mol
• logS: -5.1512
• SlogP: 2.18187
• Reactive groups: 1

Topological Properties

• Globularity: 0.0667635
• Sterimol/B1: 2.72074
• Sterimol/B2: 2.99253
• Sterimol/B3: 5.27569
• Sterimol/B4: 8.22338
• Sterimol/L: 19.3729

Surface and Volume Properties

• Accessible surface: 664.106
• Positive charged surface: 425.521
• Negative charged surface: 238.585
• Volume: 370.625
• Hydrophobic surface: 434.733
• Hydrophilic surface: 229.373

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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