IFLAB-ZINC04139224

MMsINC code: MMs02021473

• Type: Neutral
• Formula: C₂₀H₂₄ClN₃O₃S
• SMILES: Clc1ccc(cc1)CNC(=O)C(=O)NC(C(N1CCOCC1)c1sccc1)C
• InChI: InChI=1/C20H24ClN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/t14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=131.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.949 g/mol
• logS: -4.52902
• SlogP: 2.9578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828342
• Sterimol/B1: 2.09969
• Sterimol/B2: 2.75628
• Sterimol/B3: 5.4665
• Sterimol/B4: 8.31379
• Sterimol/L: 19.4197

Surface and Volume Properties

• Accessible surface: 685.889
• Positive charged surface: 391.182
• Negative charged surface: 294.707
• Volume: 383.75
• Hydrophobic surface: 569.966
• Hydrophilic surface: 115.923

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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