ENAMINE-ZINC03608518

MMsINC code: MMs01523288

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₃S
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C22H26N2O3S/c25-22(23-21-13-7-9-17-8-2-3-12-20(17)21)18-10-6-11-19(16-18)28(26,27)24-14-4-1-5-15-24/h2-3,6,8,10-12,16,21H,1,4-5,7,9,13-15H2,(H,23,25)/t21-/m0/s1

Potential Energy
Epot(MMFF94)=58.8009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.527 g/mol
• logS: -4.86748
• SlogP: 3.76407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884182
• Sterimol/B1: 2.43916
• Sterimol/B2: 4.68999
• Sterimol/B3: 5.26559
• Sterimol/B4: 7.21298
• Sterimol/L: 18.3079

Surface and Volume Properties

• Accessible surface: 658.438
• Positive charged surface: 413.002
• Negative charged surface: 245.436
• Volume: 375.75
• Hydrophobic surface: 575.106
• Hydrophilic surface: 83.332

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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