ASINEX-ZINC04568604

MMsINC code: MMs00352737

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₃S
• SMILES: Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2ccccc2CC)cc1
• InChI: InChI=1/C20H23ClN2O3S/c1-2-15-6-3-4-8-19(15)22-20(24)16-7-5-13-23(14-16)27(25,26)18-11-9-17(21)10-12-18/h3-4,6,8-12,16H,2,5,7,13-14H2,1H3,(H,22,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=60.8752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.934 g/mol
• logS: -5.01371
• SlogP: 3.94177
• Reactive groups: 0

Topological Properties

• Globularity: 0.044521
• Sterimol/B1: 3.24804
• Sterimol/B2: 3.74541
• Sterimol/B3: 4.2568
• Sterimol/B4: 7.44196
• Sterimol/L: 18.2147

Surface and Volume Properties

• Accessible surface: 645.407
• Positive charged surface: 345.741
• Negative charged surface: 299.665
• Volume: 368.375
• Hydrophobic surface: 546.735
• Hydrophilic surface: 98.672

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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