NCID-ZINC01680679

MMsINC code: MMs02314798

• Type: Ionized
• Formula: C₅H₄NO₄S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=20.2052 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: 0.0523767
• Sterimol/B1: 2.42815
• Sterimol/B2: 2.54887
• Sterimol/B3: 3.2254
• Sterimol/B4: 4.85486
• Sterimol/L: 9.79311

Surface and Volume Properties

• Accessible surface: 306.502
• Positive charged surface: 79.7867
• Negative charged surface: 226.715
• Volume: 124.75
• Hydrophobic surface: 151.054
• Hydrophilic surface: 155.448

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