ENAMINE-ZINC06786950

MMsINC code: MMs01696914

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N(CC(=O)NC(CCc1ccccc1)C)C)c1cc2OCCOc2cc1
• InChI: InChI=1/C21H26N2O5S/c1-16(8-9-17-6-4-3-5-7-17)22-21(24)15-23(2)29(25,26)18-10-11-19-20(14-18)28-13-12-27-19/h3-7,10-11,14,16H,8-9,12-13,15H2,1-2H3,(H,22,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=74.8626 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.514 g/mol
• logS: -4.07896
• SlogP: 2.21577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0689511
• Sterimol/B1: 3.23904
• Sterimol/B2: 4.00902
• Sterimol/B3: 4.55961
• Sterimol/B4: 8.16918
• Sterimol/L: 17.8333

Surface and Volume Properties

• Accessible surface: 664
• Positive charged surface: 446.927
• Negative charged surface: 217.072
• Volume: 391
• Hydrophobic surface: 552.629
• Hydrophilic surface: 111.371

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