IFLAB-ZINC04357298

MMsINC code: MMs02046774

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC(C)C)c1ccccc1
• InChI: InChI=1/C17H25N3O5S/c1-13(2)11-18-16(21)17(22)19-12-15-20(9-6-10-25-15)26(23,24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=91.8239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.469 g/mol
• logS: -2.74831
• SlogP: 0.3121
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707047
• Sterimol/B1: 3.58375
• Sterimol/B2: 4.671
• Sterimol/B3: 5.9306
• Sterimol/B4: 6.35677
• Sterimol/L: 17.2361

Surface and Volume Properties

• Accessible surface: 634.963
• Positive charged surface: 418.335
• Negative charged surface: 216.628
• Volume: 347.5
• Hydrophobic surface: 474.094
• Hydrophilic surface: 160.869

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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