FDA-ZINC01542915

MMsINC code: MMs01725621

• Type: Neutral
• Formula: C₂₂H₂₁N₄O₈S₂+
• SMILES: S1C2N(C(=O)C2NC(=O)C(S(O)(=O)=O)c2ccccc2)C(C(O)=O)=C(C1)C[n+]1ccc(cc1)C(=O)N
• InChI: InChI=1/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21+/m0/s1

Potential Energy
Epot(MMFF94)=134.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.562 g/mol
• logS: -4.02317
• SlogP: -0.7631
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743452
• Sterimol/B1: 3.35622
• Sterimol/B2: 3.45532
• Sterimol/B3: 5.76542
• Sterimol/B4: 7.40127
• Sterimol/L: 20.5228

Surface and Volume Properties

• Accessible surface: 746.27
• Positive charged surface: 393.82
• Negative charged surface: 326.748
• Volume: 434
• Hydrophobic surface: 323.647
• Hydrophilic surface: 422.623

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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