NCID-ZINC04803990

MMsINC code: MMs02408307

• Type: Neutral
• Formula: C₁₈H₁₅N₃O₉S₂
• SMILES: S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(NC(=O)C)cc1)c(O)cc(S(O)(=O)=O)c2
• InChI: InChI=1/C18H15N3O9S2/c1-9(22)19-11-2-4-12(5-3-11)20-21-17-15(32(28,29)30)7-10-6-13(31(25,26)27)8-14(23)16(10)18(17)24/h2-8,23-24H,1H3,(H,19,22)(H,25,26,27)(H,28,29,30)/b21-20+

Potential Energy
Epot(MMFF94)=86.3469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.462 g/mol
• logS: -4.74125
• SlogP: 1.9868
• Reactive groups: 0

Topological Properties

• Globularity: 0.0113643
• Sterimol/B1: 2.82936
• Sterimol/B2: 3.75204
• Sterimol/B3: 5.00513
• Sterimol/B4: 6.28715
• Sterimol/L: 21.0584

Surface and Volume Properties

• Accessible surface: 673.519
• Positive charged surface: 326.686
• Negative charged surface: 336.28
• Volume: 367.375
• Hydrophobic surface: 332.184
• Hydrophilic surface: 341.335

Pharmacophoric Properties

• Hydrogen bond donors: 9
• 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