PUBCHEM-ZINC03619328

MMsINC code: MMs03023732

• Type: Neutral
• Formula: C₆H₅IO₃S
• 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)

Potential Energy
Epot(MMFF94)=13.8737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.073 g/mol
• logS: -2.42647
• SlogP: 0.9722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0545606
• Sterimol/B1: 2.42053
• Sterimol/B2: 2.61003
• Sterimol/B3: 2.96498
• Sterimol/B4: 4.81607
• Sterimol/L: 11.8063

Surface and Volume Properties

• Accessible surface: 356.245
• Positive charged surface: 104.28
• Negative charged surface: 251.965
• Volume: 158.375
• Hydrophobic surface: 236.353
• Hydrophilic surface: 119.892

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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