IFLAB-ZINC04569627

MMsINC code: MMs02059887

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1cc(ccc1C)C
• InChI: InChI=1/C19H23N3O4S2/c1-13-7-8-14(2)16(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-/m0/s1

Potential Energy
Epot(MMFF94)=92.2583 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: 0.0346458
• Sterimol/B1: 2.65332
• Sterimol/B2: 2.92732
• Sterimol/B3: 4.99175
• Sterimol/B4: 8.45507
• Sterimol/L: 17.8023

Surface and Volume Properties

• Accessible surface: 674.202
• Positive charged surface: 386.936
• Negative charged surface: 287.266
• Volume: 375.875
• Hydrophobic surface: 541.79
• Hydrophilic surface: 132.412

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