PUBCHEM-ZINC05887343

MMsINC code: MMs03429694

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: SC(C(O)C(=O)NC(CCc1ccccc1)C(=O)NCCC(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5S/c1-12(2)10-11-20-17(23)14(9-8-13-6-4-3-5-7-13)21-18(24)15(22)16(27)19(25)26/h3-7,12,14-16,22,27H,8-11H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=82.2664 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.308
• SlogP: 1.01017
• Reactive groups: 1

Topological Properties

• Globularity: 0.078366
• Sterimol/B1: 2.73462
• Sterimol/B2: 4.50104
• Sterimol/B3: 6.14592
• Sterimol/B4: 9.10042
• Sterimol/L: 16.898

Surface and Volume Properties

• Accessible surface: 692.344
• Positive charged surface: 430.234
• Negative charged surface: 262.11
• Volume: 378.75
• Hydrophobic surface: 437.232
• Hydrophilic surface: 255.112

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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