NCID-ZINC01680679

MMsINC code: MMs02314797

• Type: Neutral
• Formula: C₅H₅NO₄S
• SMILES: S(O)(=O)(=O)c1cc[n+]([O-])cc1
• InChI: InChI=1/C5H5NO4S/c7-6-3-1-5(2-4-6)11(8,9)10/h1-4H,(H,8,9,10)

Potential Energy
Epot(MMFF94)=20.4168 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.164 g/mol
• logS: -0.5101
• SlogP: -0.999
• Reactive groups: 0

Topological Properties

• Globularity: 0.0581129
• Sterimol/B1: 2.43061
• Sterimol/B2: 2.62908
• Sterimol/B3: 2.94454
• Sterimol/B4: 4.81399
• Sterimol/L: 10.5553

Surface and Volume Properties

• Accessible surface: 314.853
• Positive charged surface: 107.748
• Negative charged surface: 207.104
• Volume: 129.625
• Hydrophobic surface: 150.236
• Hydrophilic surface: 164.617

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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