IFLAB-ZINC04518887

MMsINC code: MMs02058126

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NCCCC)c1occc1)c1ccccc1
• InChI: InChI=1/C18H22N2O5S/c1-2-3-11-19-17(21)18(22)20-13-16(15-10-7-12-25-15)26(23,24)14-8-5-4-6-9-14/h4-10,12,16H,2-3,11,13H2,1H3,(H,19,21)(H,20,22)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=60.9365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.449 g/mol
• logS: -4.43438
• SlogP: 1.9226
• Reactive groups: 0

Topological Properties

• Globularity: 0.0294008
• Sterimol/B1: 3.79019
• Sterimol/B2: 3.92208
• Sterimol/B3: 5.33543
• Sterimol/B4: 5.39787
• Sterimol/L: 19.9199

Surface and Volume Properties

• Accessible surface: 646.179
• Positive charged surface: 392.909
• Negative charged surface: 253.269
• Volume: 345.625
• Hydrophobic surface: 482.42
• Hydrophilic surface: 163.759

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