CHEMBLOCK-ZINC04753957

MMsINC code: MMs00577449

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₅S
• SMILES: s1c(ccc1C(=O)NC(CCC(=O)N)C(O)=O)C#CC(O)(C)C
• InChI: InChI=1/C15H18N2O5S/c1-15(2,22)8-7-9-3-5-11(23-9)13(19)17-10(14(20)21)4-6-12(16)18/h3,5,10,22H,4,6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=26.0617 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.384 g/mol
• logS: -3.20237
• SlogP: 0.319008
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603383
• Sterimol/B1: 2.5649
• Sterimol/B2: 4.03328
• Sterimol/B3: 4.67089
• Sterimol/B4: 6.39199
• Sterimol/L: 16.5221

Surface and Volume Properties

• Accessible surface: 618.82
• Positive charged surface: 352.81
• Negative charged surface: 266.01
• Volume: 305
• Hydrophobic surface: 301.171
• Hydrophilic surface: 317.649

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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