PUBCHEM-ZINC03650185

MMsINC code: MMs03033759

• Type: Ionized
• Formula: C₆H₄NO₃S-
• SMILES: s1cc(nc1C(=O)C)C(=O)[O-]
• InChI: InChI=1/C6H5NO3S/c1-3(8)5-7-4(2-11-5)6(9)10/h2H,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=44.6692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.168 g/mol
• logS: -0.78137
• SlogP: -0.2908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0165755
• Sterimol/B1: 2.38458
• Sterimol/B2: 2.38515
• Sterimol/B3: 3.54187
• Sterimol/B4: 3.89083
• Sterimol/L: 11.291

Surface and Volume Properties

• Accessible surface: 326.739
• Positive charged surface: 120.843
• Negative charged surface: 205.896
• Volume: 134.875
• Hydrophobic surface: 162.385
• Hydrophilic surface: 164.354

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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