PUBCHEM-ZINC02037949

MMsINC code: MMs02862298

• Type: Ionized
• Formula: C₆H₄ClO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=21.2814 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.614 g/mol
• logS: -2.52302
• SlogP: 1.5129
• Reactive groups: 0

Topological Properties

• Globularity: 0.0180568
• Sterimol/B1: 2.11159
• Sterimol/B2: 2.47663
• Sterimol/B3: 2.89764
• Sterimol/B4: 5.0435
• Sterimol/L: 11.4746

Surface and Volume Properties

• Accessible surface: 333.311
• Positive charged surface: 113.553
• Negative charged surface: 219.758
• Volume: 140.625
• Hydrophobic surface: 224.173
• Hydrophilic surface: 109.138

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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