ALFAAESAR-ZINC05223998

MMsINC code: MMs00025286

• Type: Neutral
• Formula: C₁₆H₁₂N₂O₁₁S₃
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(S(O)(=O)=O)cc1)c(O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C16H12N2O11S3/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

Potential Energy
Epot(MMFF94)=69.0189 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.473 g/mol
• logS: -4.58187
• SlogP: 0.7094
• Reactive groups: 0

Topological Properties

• Globularity: 0.0149188
• Sterimol/B1: 3.1247
• Sterimol/B2: 3.21971
• Sterimol/B3: 3.22707
• Sterimol/B4: 8.22979
• Sterimol/L: 19.9837

Surface and Volume Properties

• Accessible surface: 661.953
• Positive charged surface: 269.471
• Negative charged surface: 381.411
• Volume: 354.875
• Hydrophobic surface: 250.973
• Hydrophilic surface: 410.98

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0