PUBCHEM-ZINC06352503

MMsINC code: MMs03682070

• Type: Ionized
• Formula: C₂₂H₂₃N₂O₄S-
• SMILES: SC(Cc1ccccc1)C(=O)NCC(=O)N1C(CCC1C(=O)[O-])c1ccccc1
• InChI: InChI=1/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/p-1/t17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=99.6146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.502 g/mol
• logS: -5.22409
• SlogP: 1.22137
• Reactive groups: 1

Topological Properties

• Globularity: 0.0760075
• Sterimol/B1: 3.44766
• Sterimol/B2: 4.68554
• Sterimol/B3: 6.13943
• Sterimol/B4: 6.78992
• Sterimol/L: 17.9544

Surface and Volume Properties

• Accessible surface: 691.255
• Positive charged surface: 369.291
• Negative charged surface: 321.964
• Volume: 391
• Hydrophobic surface: 504.919
• Hydrophilic surface: 186.336

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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