PUBCHEM-ZINC02037949

MMsINC code: MMs02862297

• Type: Neutral
• Formula: C₆H₅ClO₃S
• SMILES: Clc1ccc(OS(O)=O)cc1
• InChI: InChI=1/C6H5ClO3S/c7-5-1-3-6(4-2-5)10-11(8)9/h1-4H,(H,8,9)

Potential Energy
Epot(MMFF94)=33.8696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.622 g/mol
• logS: -2.4515
• SlogP: 1.2898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0329172
• Sterimol/B1: 2.19033
• Sterimol/B2: 2.52882
• Sterimol/B3: 2.97826
• Sterimol/B4: 4.84609
• Sterimol/L: 12.077

Surface and Volume Properties

• Accessible surface: 339.696
• Positive charged surface: 143.287
• Negative charged surface: 196.409
• Volume: 145.75
• Hydrophobic surface: 230.279
• Hydrophilic surface: 109.417

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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