PUBCHEM-ZINC05663587

MMsINC code: MMs03339523

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₆S
• SMILES: S(=O)(=O)(NC(CCC(=O)NC)C(O)=O)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C14H19N3O6S/c1-9(18)16-10-3-5-11(6-4-10)24(22,23)17-12(14(20)21)7-8-13(19)15-2/h3-6,12,17H,7-8H2,1-2H3,(H,15,19)(H,16,18)(H,20,21)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=32.0549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.387 g/mol
• logS: -1.68441
• SlogP: -0.0973
• Reactive groups: 0

Topological Properties

• Globularity: 0.124779
• Sterimol/B1: 3.16868
• Sterimol/B2: 5.09172
• Sterimol/B3: 6.32636
• Sterimol/B4: 6.33842
• Sterimol/L: 14.8282

Surface and Volume Properties

• Accessible surface: 585.004
• Positive charged surface: 372.045
• Negative charged surface: 212.959
• Volume: 309.125
• Hydrophobic surface: 319.942
• Hydrophilic surface: 265.062

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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