IFLAB-ZINC04569324

MMsINC code: MMs02059706

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)Nc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C20H23N3O4S/c1-15-9-11-18(12-10-15)28(26,27)23-13-5-8-17(23)14-21-19(24)20(25)22-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=86.3832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.487 g/mol
• logS: -4.49374
• SlogP: 1.90302
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723147
• Sterimol/B1: 3.27876
• Sterimol/B2: 3.71212
• Sterimol/B3: 5.61629
• Sterimol/B4: 5.6381
• Sterimol/L: 20.5726

Surface and Volume Properties

• Accessible surface: 664.026
• Positive charged surface: 390.979
• Negative charged surface: 273.046
• Volume: 366
• Hydrophobic surface: 537.088
• Hydrophilic surface: 126.938

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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