ASINEX-ZINC02196935

MMsINC code: MMs00264997

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCC
• InChI: InChI=1/C20H21N3O5S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24)17(20(23)26)19(25)22-14-9-5-7-11-16(14)29(21,27)28/h4-11,24H,2-3,12H2,1H3,(H,22,25)(H2,21,27,28)

Potential Energy
Epot(MMFF94)=71.0182 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.47 g/mol
• logS: -5.06011
• SlogP: 2.3885
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324816
• Sterimol/B1: 2.15198
• Sterimol/B2: 3.05876
• Sterimol/B3: 4.44996
• Sterimol/B4: 9.11874
• Sterimol/L: 17.147

Surface and Volume Properties

• Accessible surface: 636.727
• Positive charged surface: 360.713
• Negative charged surface: 276.014
• Volume: 367.5
• Hydrophobic surface: 441.927
• Hydrophilic surface: 194.8

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