NCID-ZINC01714327

MMsINC code: MMs02340569

• Type: Neutral
• Formula: C₁₁H₁₄N₈O₂S
• SMILES: S(=O)(=O)(N)c1ccc(NC(Nc2nc(N)cc(n2)N)=N)cc1
• InChI: InChI=1/C11H14N8O2S/c12-8-5-9(13)18-11(17-8)19-10(14)16-6-1-3-7(4-2-6)22(15,20)21/h1-5H,(H2,15,20,21)(H7,12,13,14,16,17,18,19)

Potential Energy
Epot(MMFF94)=-28.0411 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.353 g/mol
• logS: -3.2483
• SlogP: -0.25283
• Reactive groups: 0

Topological Properties

• Globularity: 0.0296029
• Sterimol/B1: 2.64908
• Sterimol/B2: 3.5682
• Sterimol/B3: 3.78341
• Sterimol/B4: 6.04421
• Sterimol/L: 16.626

Surface and Volume Properties

• Accessible surface: 527.269
• Positive charged surface: 330.282
• Negative charged surface: 196.987
• Volume: 264.625
• Hydrophobic surface: 148.39
• Hydrophilic surface: 378.879

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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