ENAMINE-ZINC03531217

MMsINC code: MMs01493833

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅S
• SMILES: S1(=O)(=O)CC(NC(=O)CN2C(=O)C3(NC2=O)CCCc2c3cccc2)CC1
• InChI: InChI=1/C18H21N3O5S/c22-15(19-13-7-9-27(25,26)11-13)10-21-16(23)18(20-17(21)24)8-3-5-12-4-1-2-6-14(12)18/h1-2,4,6,13H,3,5,7-11H2,(H,19,22)(H,20,24)/t13-,18-/m0/s1

Potential Energy
Epot(MMFF94)=42.8175 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.448 g/mol
• logS: -3.3376
• SlogP: 0.38477
• Reactive groups: 0

Topological Properties

• Globularity: 0.092253
• Sterimol/B1: 2.5484
• Sterimol/B2: 3.64207
• Sterimol/B3: 4.56847
• Sterimol/B4: 7.78081
• Sterimol/L: 16.1885

Surface and Volume Properties

• Accessible surface: 606.278
• Positive charged surface: 358.234
• Negative charged surface: 248.044
• Volume: 337.25
• Hydrophobic surface: 411.747
• Hydrophilic surface: 194.531

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1