ASINEX-ZINC00870040

MMsINC code: MMs00201324

• Type: Neutral
• Formula: C₂₁H₂₂Cl₂N₂O₃S
• SMILES: Clc1cc(Cl)ccc1N(S(=O)(=O)c1ccccc1)CC(=O)NC1C2CC(C1)CC2
• InChI: InChI=1/C21H22Cl2N2O3S/c22-16-8-9-20(18(23)12-16)25(29(27,28)17-4-2-1-3-5-17)13-21(26)24-19-11-14-6-7-15(19)10-14/h1-5,8-9,12,14-15,19H,6-7,10-11,13H2,(H,24,26)/t14-,15+,19+/m1/s1

Potential Energy
Epot(MMFF94)=105.462 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.39 g/mol
• logS: -6.33432
• SlogP: 4.4935
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659044
• Sterimol/B1: 3.13575
• Sterimol/B2: 3.16194
• Sterimol/B3: 4.73967
• Sterimol/B4: 10.4365
• Sterimol/L: 17.1325

Surface and Volume Properties

• Accessible surface: 661.346
• Positive charged surface: 351.379
• Negative charged surface: 309.968
• Volume: 391.75
• Hydrophobic surface: 586.287
• Hydrophilic surface: 75.059

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1