ANALYTICONDISCOVERY-ZINC05397855

MMsINC code: MMs00036107

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(C(OC)=O)C)c1ccccc1
• InChI: InChI=1/C22H32N4O6S/c1-16(21(28)32-2)23-20(27)19-15-25(33(30,31)18-11-7-4-8-12-18)13-14-26(19)22(29)24-17-9-5-3-6-10-17/h4,7-8,11-12,16-17,19H,3,5-6,9-10,13-15H2,1-2H3,(H,23,27)(H,24,29)/t16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=85.9803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.586 g/mol
• logS: -3.73417
• SlogP: 1.0815
• Reactive groups: 0

Topological Properties

• Globularity: 0.0998322
• Sterimol/B1: 2.38141
• Sterimol/B2: 3.223
• Sterimol/B3: 5.83555
• Sterimol/B4: 8.89752
• Sterimol/L: 19.1091

Surface and Volume Properties

• Accessible surface: 704.343
• Positive charged surface: 494.591
• Negative charged surface: 209.752
• Volume: 436.125
• Hydrophobic surface: 559.05
• Hydrophilic surface: 145.293

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 0