IFLAB-ZINC04569681

MMsINC code: MMs02059921

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC1OCCC1)c1cc(ccc1C)C
• InChI: InChI=1/C20H29N3O5S/c1-14-7-8-15(2)18(11-14)29(26,27)23-9-3-5-16(23)12-21-19(24)20(25)22-13-17-6-4-10-28-17/h7-8,11,16-17H,3-6,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=93.1451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.534 g/mol
• logS: -3.52537
• SlogP: 0.86794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713951
• Sterimol/B1: 2.50284
• Sterimol/B2: 3.28016
• Sterimol/B3: 5.31777
• Sterimol/B4: 10.0559
• Sterimol/L: 18.2721

Surface and Volume Properties

• Accessible surface: 689.187
• Positive charged surface: 476.278
• Negative charged surface: 212.909
• Volume: 393.875
• Hydrophobic surface: 538.545
• Hydrophilic surface: 150.642

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: 1