AURORAFEINCHEMIE-ZINC04085681

MMsINC code: MMs00468195

• Type: Ionized
• Formula: C₂₁H₁₉N₂O₅S-
• SMILES: S(CCC(NC(=O)c1c-2c(ccc1)C(=O)c1c-2cccc1)C(=O)NCC(=O)[O-])C
• InChI: InChI=1/C21H20N2O5S/c1-29-10-9-16(21(28)22-11-17(24)25)23-20(27)15-8-4-7-14-18(15)12-5-2-3-6-13(12)19(14)26/h2-8,16H,9-11H2,1H3,(H,22,28)(H,23,27)(H,24,25)/p-1/t16-/m0/s1

Potential Energy
Epot(MMFF94)=93.4144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.458 g/mol
• logS: -6.00721
• SlogP: 0.6156
• Reactive groups: 0

Topological Properties

• Globularity: 0.224348
• Sterimol/B1: 2.41804
• Sterimol/B2: 2.53781
• Sterimol/B3: 7.16144
• Sterimol/B4: 11.4339
• Sterimol/L: 15.4515

Surface and Volume Properties

• Accessible surface: 685.578
• Positive charged surface: 344.983
• Negative charged surface: 328.533
• Volume: 372.375
• Hydrophobic surface: 444.052
• Hydrophilic surface: 241.526

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1