FDA-ZINC03831501

MMsINC code: MMs01727398

• Type: Neutral
• Formula: C₁₆H₁₂N₄O₉S₂
• SMILES: S(O)(=O)(=O)c1ccc(N=Nc2c(nn(c2O)-c2ccc(S(O)(=O)=O)cc2)C(O)=O)cc1
• InChI: InChI=1/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

Potential Energy
Epot(MMFF94)=114.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.423 g/mol
• logS: -3.60336
• SlogP: 1.0535
• Reactive groups: 0

Topological Properties

• Globularity: 0.0139405
• Sterimol/B1: 2.56303
• Sterimol/B2: 3.37833
• Sterimol/B3: 5.08078
• Sterimol/B4: 5.59637
• Sterimol/L: 21.3375

Surface and Volume Properties

• Accessible surface: 669.528
• Positive charged surface: 292.989
• Negative charged surface: 376.538
• Volume: 346.375
• Hydrophobic surface: 287.063
• Hydrophilic surface: 382.465

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 12
• 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