AURORAFEINCHEMIE-ZINC04084046

MMsINC code: MMs00467660

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₅S
• 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)/t15-,16-,17-,19-/m0/s1

Potential Energy
Epot(MMFF94)=45.3899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.562 g/mol
• logS: -3.89989
• SlogP: 2.69522
• Reactive groups: 0

Topological Properties

• Globularity: 0.151031
• Sterimol/B1: 2.19589
• Sterimol/B2: 4.77964
• Sterimol/B3: 6.65103
• Sterimol/B4: 8.63955
• Sterimol/L: 16.3394

Surface and Volume Properties

• Accessible surface: 693.025
• Positive charged surface: 431.987
• Negative charged surface: 261.038
• Volume: 402.5
• Hydrophobic surface: 478.994
• Hydrophilic surface: 214.031

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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