PUBCHEM-ZINC05919377

MMsINC code: MMs03443550

• 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)=63.1473 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: 0.0986822
• Sterimol/B1: 2.51771
• Sterimol/B2: 4.0635
• Sterimol/B3: 5.29277
• Sterimol/B4: 7.63307
• Sterimol/L: 16.1431

Surface and Volume Properties

• Accessible surface: 588.318
• Positive charged surface: 298.974
• Negative charged surface: 289.344
• Volume: 317.25
• Hydrophobic surface: 418.523
• Hydrophilic surface: 169.795

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