PUBCHEM-ZINC05919361

MMsINC code: MMs03443538

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₄S
• SMILES: s1cccc1C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C17H18N2O4S/c1-11(18-16(21)14-8-5-9-24-14)15(20)19-13(17(22)23)10-12-6-3-2-4-7-12/h2-9,11,13H,10H2,1H3,(H,18,21)(H,19,20)(H,22,23)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=63.4957 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.407 g/mol
• logS: -3.66267
• SlogP: 1.67847
• Reactive groups: 0

Topological Properties

• Globularity: 0.119238
• Sterimol/B1: 2.15129
• Sterimol/B2: 4.40478
• Sterimol/B3: 6.00841
• Sterimol/B4: 7.37016
• Sterimol/L: 15.4158

Surface and Volume Properties

• Accessible surface: 599.002
• Positive charged surface: 304.274
• Negative charged surface: 294.728
• Volume: 316.25
• Hydrophobic surface: 432.329
• Hydrophilic surface: 166.673

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