IFLAB-ZINC04139214

MMsINC code: MMs02021467

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=102.621 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: 0.0919942
• Sterimol/B1: 2.20799
• Sterimol/B2: 3.43335
• Sterimol/B3: 6.56451
• Sterimol/B4: 7.68674
• Sterimol/L: 18.2408

Surface and Volume Properties

• Accessible surface: 689.204
• Positive charged surface: 403.614
• Negative charged surface: 285.59
• Volume: 385.375
• Hydrophobic surface: 578.631
• Hydrophilic surface: 110.573

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