ENAMINE-ZINC02635689

MMsINC code: MMs01265420

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₃S
• SMILES: S(CC(=O)NC1CCCc2c1cccc2)CC(=O)NCCc1ccc(OC)cc1
• InChI: InChI=1/C23H28N2O3S/c1-28-19-11-9-17(10-12-19)13-14-24-22(26)15-29-16-23(27)25-21-8-4-6-18-5-2-3-7-20(18)21/h2-3,5,7,9-12,21H,4,6,8,13-16H2,1H3,(H,24,26)(H,25,27)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=103.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.554 g/mol
• logS: -5.47607
• SlogP: 3.37634
• Reactive groups: 0

Topological Properties

• Globularity: 0.0174462
• Sterimol/B1: 2.62732
• Sterimol/B2: 3.97024
• Sterimol/B3: 4.33833
• Sterimol/B4: 6.03031
• Sterimol/L: 24.4012

Surface and Volume Properties

• Accessible surface: 753.138
• Positive charged surface: 513.332
• Negative charged surface: 239.806
• Volume: 404.5
• Hydrophobic surface: 626.166
• Hydrophilic surface: 126.972

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