PUBCHEM-ZINC03619328

MMsINC code: MMs03023733

• Type: Ionized
• Formula: C₆H₄IO₃S-
• SMILES: Ic1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1/C6H5IO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=27.0821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.065 g/mol
• logS: -2.49799
• SlogP: 1.1953
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479099
• Sterimol/B1: 2.43174
• Sterimol/B2: 2.54054
• Sterimol/B3: 3.22428
• Sterimol/B4: 4.86587
• Sterimol/L: 11.1462

Surface and Volume Properties

• Accessible surface: 348.493
• Positive charged surface: 77.1663
• Negative charged surface: 271.327
• Volume: 154.5
• Hydrophobic surface: 234.122
• Hydrophilic surface: 114.371

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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