NCID-ZINC01680678

MMsINC code: MMs02314796

• Type: Ionized
• Formula: C₅H₄NO₄S-
• SMILES: S(=O)(=O)([O-])c1ccc[n+]([O-])c1
• InChI: InChI=1/C5H5NO4S/c7-6-3-1-2-5(4-6)11(8,9)10/h1-4H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=11.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.156 g/mol
• logS: -0.58162
• SlogP: -0.7759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545199
• Sterimol/B1: 2.43638
• Sterimol/B2: 2.53378
• Sterimol/B3: 3.23384
• Sterimol/B4: 5.31444
• Sterimol/L: 9.28234

Surface and Volume Properties

• Accessible surface: 307.15
• Positive charged surface: 81.2824
• Negative charged surface: 225.868
• Volume: 125.75
• Hydrophobic surface: 150.291
• Hydrophilic surface: 156.859

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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