IFLAB-ZINC04128320

MMsINC code: MMs02019415

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₃S
• SMILES: s1cccc1CN(C(=O)C=1C=CC(=O)NC=1)C(CC)(C(=O)NC1CCCCC1)C
• InChI: InChI=1/C22H29N3O3S/c1-3-22(2,21(28)24-17-8-5-4-6-9-17)25(15-18-10-7-13-29-18)20(27)16-11-12-19(26)23-14-16/h7,10-14,17H,3-6,8-9,15H2,1-2H3,(H,23,26)(H,24,28)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=280.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.558 g/mol
• logS: -4.84098
• SlogP: 3.5306
• Reactive groups: 0

Topological Properties

• Globularity: 0.166563
• Sterimol/B1: 2.54781
• Sterimol/B2: 3.06343
• Sterimol/B3: 5.19186
• Sterimol/B4: 7.76288
• Sterimol/L: 16.5638

Surface and Volume Properties

• Accessible surface: 588.835
• Positive charged surface: 355.296
• Negative charged surface: 233.538
• Volume: 386.375
• Hydrophobic surface: 468.812
• Hydrophilic surface: 120.023

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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