NCID-ZINC01680678

MMsINC code: MMs02314795

• Type: Neutral
• Formula: C₅H₅NO₄S
• 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)

Potential Energy
Epot(MMFF94)=11.535 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: 0.0598706
• Sterimol/B1: 2.41693
• Sterimol/B2: 2.77716
• Sterimol/B3: 2.79801
• Sterimol/B4: 5.37499
• Sterimol/L: 9.88396

Surface and Volume Properties

• Accessible surface: 317.162
• Positive charged surface: 106.448
• Negative charged surface: 210.714
• Volume: 130.25
• Hydrophobic surface: 152.296
• Hydrophilic surface: 164.866

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