IFLAB-ZINC04569426

MMsINC code: MMs02059778

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)c1cc(OC)ccc1)c1ccc(OC)cc1
• InChI: InChI=1/C20H24N2O5S/c1-26-17-8-10-19(11-9-17)28(24,25)22-12-4-6-16(22)14-21-20(23)15-5-3-7-18(13-15)27-2/h3,5,7-11,13,16H,4,6,12,14H2,1-2H3,(H,21,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=82.2313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.487 g/mol
• logS: -3.89205
• SlogP: 2.2869
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765098
• Sterimol/B1: 2.44949
• Sterimol/B2: 3.73254
• Sterimol/B3: 5.28059
• Sterimol/B4: 5.91494
• Sterimol/L: 21.6038

Surface and Volume Properties

• Accessible surface: 663.414
• Positive charged surface: 442.854
• Negative charged surface: 220.56
• Volume: 371.5
• Hydrophobic surface: 561.638
• Hydrophilic surface: 101.776

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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