ENAMINE-ZINC03226606

MMsINC code: MMs01316459

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₄S
• SMILES: S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NCC1OCCC1
• InChI: InChI=1/C19H22N2O4S/c22-19(20-14-17-9-5-11-25-17)16-8-4-10-18(12-16)26(23,24)21-13-15-6-2-1-3-7-15/h1-4,6-8,10,12,17,21H,5,9,11,13-14H2,(H,20,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=41.4074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.461 g/mol
• logS: -3.83191
• SlogP: 2.3403
• Reactive groups: 0

Topological Properties

• Globularity: 0.054232
• Sterimol/B1: 2.097
• Sterimol/B2: 3.44771
• Sterimol/B3: 5.19026
• Sterimol/B4: 7.63932
• Sterimol/L: 19.3445

Surface and Volume Properties

• Accessible surface: 661.718
• Positive charged surface: 396.386
• Negative charged surface: 265.332
• Volume: 345.125
• Hydrophobic surface: 525.166
• Hydrophilic surface: 136.552

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