IFLAB-ZINC04569636

MMsINC code: MMs02059892

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCc1ccccc1C
• InChI: InChI=1/C19H23N3O4S2/c1-14-6-2-3-7-15(14)12-20-18(23)19(24)21-13-16-8-4-10-22(16)28(25,26)17-9-5-11-27-17/h2-3,5-7,9,11,16H,4,8,10,12-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=75.0968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.40279
• SlogP: 1.90862
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443563
• Sterimol/B1: 3.32582
• Sterimol/B2: 4.06763
• Sterimol/B3: 4.17622
• Sterimol/B4: 6.93141
• Sterimol/L: 20.6654

Surface and Volume Properties

• Accessible surface: 682.456
• Positive charged surface: 380.427
• Negative charged surface: 302.029
• Volume: 376.25
• Hydrophobic surface: 537.456
• Hydrophilic surface: 145

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