CHEMDIV-ZINC04919766

MMsINC code: MMs00967277

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1OCC)c1cccnc1
• InChI: InChI=1/C19H23N3O4S/c1-2-26-18-10-4-3-9-17(18)21-19(23)15-7-6-12-22(14-15)27(24,25)16-8-5-11-20-13-16/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3,(H,21,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=63.9025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.476 g/mol
• logS: -2.72318
• SlogP: 2.5197
• Reactive groups: 0

Topological Properties

• Globularity: 0.147865
• Sterimol/B1: 2.00826
• Sterimol/B2: 4.55965
• Sterimol/B3: 5.54259
• Sterimol/B4: 8.58384
• Sterimol/L: 15.0819

Surface and Volume Properties

• Accessible surface: 635.997
• Positive charged surface: 422.463
• Negative charged surface: 213.534
• Volume: 356.75
• Hydrophobic surface: 507.451
• Hydrophilic surface: 128.546

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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