IFLAB-ZINC04569625

MMsINC code: MMs02059886

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1/C19H23N3O4S2/c1-13-7-8-16(14(2)11-13)21-19(24)18(23)20-12-15-5-3-9-22(15)28(25,26)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=92.4714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.61922
• SlogP: 2.27294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0658181
• Sterimol/B1: 3.57813
• Sterimol/B2: 4.57794
• Sterimol/B3: 5.12838
• Sterimol/B4: 5.4133
• Sterimol/L: 20.7779

Surface and Volume Properties

• Accessible surface: 692.065
• Positive charged surface: 387.537
• Negative charged surface: 304.527
• Volume: 376.875
• Hydrophobic surface: 555.558
• Hydrophilic surface: 136.507

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