PUBCHEM-ZINC05162520

MMsINC code: MMs03218002

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄S
• SMILES: S(=O)(=O)(NCC(CCCCCC(O)=O)c1cccnc1)c1ccccc1
• InChI: InChI=1/C19H24N2O4S/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=32.4268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.477 g/mol
• logS: -2.98039
• SlogP: 3.1788
• Reactive groups: 0

Topological Properties

• Globularity: 0.0668527
• Sterimol/B1: 2.4592
• Sterimol/B2: 3.41832
• Sterimol/B3: 3.7479
• Sterimol/B4: 9.84971
• Sterimol/L: 18.4356

Surface and Volume Properties

• Accessible surface: 656.603
• Positive charged surface: 409.578
• Negative charged surface: 247.025
• Volume: 353.125
• Hydrophobic surface: 471.921
• Hydrophilic surface: 184.682

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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