ENAMINE-ZINC05446953

MMsINC code: MMs01615068

• Type: Tautomer
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(NC(=O)/C(/O)=C/2\c3c(NC\2=O)cccc3)ccc1
• InChI: InChI=1/C20H21N3O5S/c1-3-23(4-2)29(27,28)14-9-7-8-13(12-14)21-20(26)18(24)17-15-10-5-6-11-16(15)22-19(17)25/h5-12,24H,3-4H2,1-2H3,(H,21,26)(H,22,25)/b18-17+

Potential Energy
Epot(MMFF94)=103.594 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.46327
• SlogP: 2.577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580959
• Sterimol/B1: 2.38188
• Sterimol/B2: 2.47532
• Sterimol/B3: 5.33922
• Sterimol/B4: 7.29852
• Sterimol/L: 19.9929

Surface and Volume Properties

• Accessible surface: 652.514
• Positive charged surface: 390.094
• Negative charged surface: 262.419
• Volume: 369.25
• Hydrophobic surface: 426.529
• Hydrophilic surface: 225.985

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1