NCID-ZINC04522867

MMsINC code: MMs02389497

• Type: Neutral
• Formula: C₁₆H₁₃N₃O₉S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)ccc(N)c2N=Nc1ccc(S(O)(=O)=O)cc1
• InChI: InChI=1/C16H13N3O9S3/c17-13-6-1-9-7-12(30(23,24)25)8-14(31(26,27)28)15(9)16(13)19-18-10-2-4-11(5-3-10)29(20,21)22/h1-8H,17H2,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b19-18+

Potential Energy
Epot(MMFF94)=97.0114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.49 g/mol
• logS: -5.02665
• SlogP: 0.8804
• Reactive groups: 0

Topological Properties

• Globularity: 0.0384827
• Sterimol/B1: 2.30199
• Sterimol/B2: 4.41129
• Sterimol/B3: 5.02513
• Sterimol/B4: 5.93946
• Sterimol/L: 18.4517

Surface and Volume Properties

• Accessible surface: 633.181
• Positive charged surface: 265.997
• Negative charged surface: 358.32
• Volume: 350.75
• Hydrophobic surface: 262.015
• Hydrophilic surface: 371.166

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 11
• 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