PUBCHEM-ZINC05887332

MMsINC code: MMs03429687

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=80.5668 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: 0.0681197
• Sterimol/B1: 3.61026
• Sterimol/B2: 4.3085
• Sterimol/B3: 6.58515
• Sterimol/B4: 7.00119
• Sterimol/L: 17.8521

Surface and Volume Properties

• Accessible surface: 678.746
• Positive charged surface: 413.858
• Negative charged surface: 264.888
• Volume: 375.5
• Hydrophobic surface: 415.007
• Hydrophilic surface: 263.739

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