PUBCHEM-ZINC05973318

MMsINC code: MMs03468841

• Type: Neutral
• Formula: C₁₉H₃₀N₂O₄S
• SMILES: SC(CCCCC)C(O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H30N2O4S/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/h5,7-10,13,15-16,18,21,23,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,24,25)/t13-,15+,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=70.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.525 g/mol
• logS: -4.42376
• SlogP: 1.97367
• Reactive groups: 1

Topological Properties

• Globularity: 0.0758484
• Sterimol/B1: 3.40655
• Sterimol/B2: 3.45288
• Sterimol/B3: 4.30648
• Sterimol/B4: 8.97946
• Sterimol/L: 18.5468

Surface and Volume Properties

• Accessible surface: 675.336
• Positive charged surface: 463.343
• Negative charged surface: 211.993
• Volume: 379.125
• Hydrophobic surface: 459.539
• Hydrophilic surface: 215.797

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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