ASINEX-ZINC04503776

MMsINC code: MMs00344952

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCCOC)c1cc2c(cc1)cccc2
• InChI: InChI=1/C20H26N2O4S/c1-26-13-5-11-21-20(23)18-8-4-12-22(15-18)27(24,25)19-10-9-16-6-2-3-7-17(16)14-19/h2-3,6-7,9-10,14,18H,4-5,8,11-13,15H2,1H3,(H,21,23)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=40.3399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.504 g/mol
• logS: -4.00216
• SlogP: 2.3932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857701
• Sterimol/B1: 3.95536
• Sterimol/B2: 4.14726
• Sterimol/B3: 4.89218
• Sterimol/B4: 7.51026
• Sterimol/L: 18.5422

Surface and Volume Properties

• Accessible surface: 664.929
• Positive charged surface: 452.757
• Negative charged surface: 202.489
• Volume: 367.625
• Hydrophobic surface: 560.134
• Hydrophilic surface: 104.795

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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