IFLAB-ZINC04519015

MMsINC code: MMs02058227

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=63.6014 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: 0.0268498
• Sterimol/B1: 3.85112
• Sterimol/B2: 3.88715
• Sterimol/B3: 4.49558
• Sterimol/B4: 6.27984
• Sterimol/L: 21.1634

Surface and Volume Properties

• Accessible surface: 676.214
• Positive charged surface: 417.585
• Negative charged surface: 258.63
• Volume: 363.375
• Hydrophobic surface: 512.456
• Hydrophilic surface: 163.758

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