ENAMINE-ZINC05446953

MMsINC code: MMs01615065

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(=O)C2c3c(NC2=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/h5-12,17H,3-4H2,1-2H3,(H,21,26)(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=67.2753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.54116
• SlogP: 1.9606
• Reactive groups: 0

Topological Properties

• Globularity: 0.0361292
• Sterimol/B1: 2.75217
• Sterimol/B2: 3.01153
• Sterimol/B3: 4.8181
• Sterimol/B4: 7.56813
• Sterimol/L: 19.1619

Surface and Volume Properties

• Accessible surface: 659.934
• Positive charged surface: 372.111
• Negative charged surface: 287.823
• Volume: 369.5
• Hydrophobic surface: 427.839
• Hydrophilic surface: 232.095

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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