PUBCHEM-ZINC00162127

MMsINC code: MMs02636024

• Type: Neutral
• Formula: C₆H₆INO₂S
• SMILES: Ic1ccccc1S(=O)(=O)N
• InChI: InChI=1/C6H6INO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=5.89589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.089 g/mol
• logS: -2.60301
• SlogP: 0.9386
• Reactive groups: 0

Topological Properties

• Globularity: 0.0972796
• Sterimol/B1: 2.72911
• Sterimol/B2: 2.86027
• Sterimol/B3: 3.54919
• Sterimol/B4: 6.09982
• Sterimol/L: 9.96716

Surface and Volume Properties

• Accessible surface: 347.542
• Positive charged surface: 132.953
• Negative charged surface: 214.589
• Volume: 162.25
• Hydrophobic surface: 230.044
• Hydrophilic surface: 117.498

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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