PUBCHEM-ZINC01847774

MMsINC code: MMs02824668

• Type: Ionized
• Formula: C₆H₅NO₇S₂-2
• SMILES: S(=O)(=O)([O-])c1cc(S(=O)(=O)[O-])cc(N)c1O
• InChI: InChI=1/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)/p-2

Potential Energy
Epot(MMFF94)=34.0741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.238 g/mol
• logS: -0.98699
• SlogP: -1.2174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614222
• Sterimol/B1: 3.05972
• Sterimol/B2: 3.17189
• Sterimol/B3: 3.87432
• Sterimol/B4: 5.3741
• Sterimol/L: 10.8362

Surface and Volume Properties

• Accessible surface: 376.969
• Positive charged surface: 110.141
• Negative charged surface: 266.828
• Volume: 173
• Hydrophobic surface: 72.0055
• Hydrophilic surface: 304.9635

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 6
• 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