NCID-ZINC01670004

MMsINC code: MMs02306100

• Type: Neutral
• Formula: C₆H₆N₂O₅S
• SMILES: S(O)(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
• InChI: InChI=1/C6H6N2O5S/c7-4-1-2-6(14(11,12)13)5(3-4)8(9)10/h1-3H,7H2,(H,11,12,13)

Potential Energy
Epot(MMFF94)=26.7831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 218.189 g/mol
• logS: -1.94606
• SlogP: -0.142
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376177
• Sterimol/B1: 2.42343
• Sterimol/B2: 2.7908
• Sterimol/B3: 3.2128
• Sterimol/B4: 6.44141
• Sterimol/L: 10.599

Surface and Volume Properties

• Accessible surface: 347.799
• Positive charged surface: 145.175
• Negative charged surface: 202.624
• Volume: 156.375
• Hydrophobic surface: 111.271
• Hydrophilic surface: 236.528

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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: 0
• Oprea's lead like rule: 1