AURORAFEINCHEMIE-ZINC04084046

MMsINC code: MMs00467661

• Type: Ionized
• Formula: C₂₁H₃₁N₂O₅S-
• SMILES: S(=O)(=O)(NC(C(CC)C)C(=O)NCC1CCC(CC1)C(=O)[O-])c1ccc(cc1)C
• InChI: InChI=1/C21H32N2O5S/c1-4-15(3)19(23-29(27,28)18-11-5-14(2)6-12-18)20(24)22-13-16-7-9-17(10-8-16)21(25)26/h5-6,11-12,15-17,19,23H,4,7-10,13H2,1-3H3,(H,22,24)(H,25,26)/p-1/t15-,16-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=24.5413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.554 g/mol
• logS: -4.16034
• SlogP: 1.36052
• Reactive groups: 0

Topological Properties

• Globularity: 0.182975
• Sterimol/B1: 2.12079
• Sterimol/B2: 2.47341
• Sterimol/B3: 5.98174
• Sterimol/B4: 9.02594
• Sterimol/L: 14.7292

Surface and Volume Properties

• Accessible surface: 641.597
• Positive charged surface: 388.328
• Negative charged surface: 253.268
• Volume: 408.75
• Hydrophobic surface: 433.631
• Hydrophilic surface: 207.966

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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