ASINEX-ZINC01216583

MMsINC code: MMs00231477

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC(C)C
• InChI: InChI=1/C20H21N3O5S/c1-12(2)11-23-15-9-5-3-7-13(15)18(24)17(20(23)26)19(25)22-14-8-4-6-10-16(14)29(21,27)28/h3-10,12,24H,11H2,1-2H3,(H,22,25)(H2,21,27,28)

Potential Energy
Epot(MMFF94)=88.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -4.74666
• SlogP: 2.2444
• Reactive groups: 0

Topological Properties

• Globularity: 0.0347493
• Sterimol/B1: 2.51647
• Sterimol/B2: 3.53424
• Sterimol/B3: 3.60586
• Sterimol/B4: 8.93841
• Sterimol/L: 16.1738

Surface and Volume Properties

• Accessible surface: 616.037
• Positive charged surface: 346.878
• Negative charged surface: 269.158
• Volume: 362.125
• Hydrophobic surface: 410.247
• Hydrophilic surface: 205.79

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