ENAMINE-ZINC03426730

MMsINC code: MMs01434976

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₅S
• SMILES: S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)C(NC(=O)N)Cc2ccccc2)cc1
• InChI: InChI=1/C20H26N4O5S/c1-14(13-29-2)24-30(27,28)17-10-8-16(9-11-17)22-19(25)18(23-20(21)26)12-15-6-4-3-5-7-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,25)(H3,21,23,26)/t14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=64.7889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.517 g/mol
• logS: -3.84395
• SlogP: 1.21787
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943164
• Sterimol/B1: 2.87069
• Sterimol/B2: 4.54763
• Sterimol/B3: 5.20863
• Sterimol/B4: 5.81237
• Sterimol/L: 20.3412

Surface and Volume Properties

• Accessible surface: 711.662
• Positive charged surface: 462.832
• Negative charged surface: 248.83
• Volume: 393.125
• Hydrophobic surface: 480.842
• Hydrophilic surface: 230.82

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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