IFLAB-ZINC04519014

MMsINC code: MMs02058226

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NCCCC)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C19H24N2O5S/c1-3-4-11-20-18(22)19(23)21-13-17(16-6-5-12-26-16)27(24,25)15-9-7-14(2)8-10-15/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,20,22)(H,21,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=63.4017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.476 g/mol
• logS: -4.9083
• SlogP: 2.23102
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272732
• Sterimol/B1: 3.75621
• Sterimol/B2: 3.96186
• Sterimol/B3: 4.40262
• Sterimol/B4: 6.07751
• Sterimol/L: 21.2984

Surface and Volume Properties

• Accessible surface: 677.755
• Positive charged surface: 418.026
• Negative charged surface: 259.728
• Volume: 366.375
• Hydrophobic surface: 510.716
• Hydrophilic surface: 167.039

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