PUBCHEM-ZINC05138342

MMsINC code: MMs03210333

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₄S
• SMILES: SCC(NC(=O)Cc1ccccc1)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C16H22N2O4S/c1-10(2)14(16(21)22)18-15(20)12(9-23)17-13(19)8-11-6-4-3-5-7-11/h3-7,10,12,14,23H,8-9H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=93.8112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.428 g/mol
• logS: -3.4801
• SlogP: 0.86907
• Reactive groups: 1

Topological Properties

• Globularity: 0.0593776
• Sterimol/B1: 2.34617
• Sterimol/B2: 3.38938
• Sterimol/B3: 5.48239
• Sterimol/B4: 5.66227
• Sterimol/L: 17.5074

Surface and Volume Properties

• Accessible surface: 594.997
• Positive charged surface: 372.151
• Negative charged surface: 222.847
• Volume: 317.25
• Hydrophobic surface: 384.115
• Hydrophilic surface: 210.882

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