AURORAFEINCHEMIE-ZINC04977655

MMsINC code: MMs00471898

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄S
• SMILES: s1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)NC1CCCCC1)=O
• InChI: InChI=1/C22H26N2O4S/c25-20(23-17-10-5-2-6-11-17)15-28-22(27)18(14-16-8-3-1-4-9-16)24-21(26)19-12-7-13-29-19/h1,3-4,7-9,12-13,17-18H,2,5-6,10-11,14-15H2,(H,23,25)(H,24,26)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=74.5294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.526 g/mol
• logS: -5.21893
• SlogP: 3.08127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288815
• Sterimol/B1: 2.51601
• Sterimol/B2: 3.13963
• Sterimol/B3: 3.39899
• Sterimol/B4: 9.03605
• Sterimol/L: 20.6631

Surface and Volume Properties

• Accessible surface: 705.918
• Positive charged surface: 441.877
• Negative charged surface: 264.04
• Volume: 394.625
• Hydrophobic surface: 605.542
• Hydrophilic surface: 100.376

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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