IFLAB-ZINC04569573

MMsINC code: MMs02059862

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCCc1ccccc1
• InChI: InChI=1/C19H23N3O4S2/c23-18(20-11-10-15-6-2-1-3-7-15)19(24)21-14-16-8-4-12-22(16)28(25,26)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=76.1915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -3.99034
• SlogP: 1.37627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371501
• Sterimol/B1: 2.58878
• Sterimol/B2: 4.95538
• Sterimol/B3: 5.14321
• Sterimol/B4: 5.47229
• Sterimol/L: 22.0159

Surface and Volume Properties

• Accessible surface: 702.353
• Positive charged surface: 394.414
• Negative charged surface: 307.939
• Volume: 379
• Hydrophobic surface: 550.734
• Hydrophilic surface: 151.619

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