ALFAAESAR-ZINC00295271

MMsINC code: MMs00020755

• Type: Neutral
• Formula: C₆H₆ClNO₂S
• SMILES: Clc1ccccc1S(=O)(=O)N
• InChI: InChI=1/C6H6ClNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H2,8,9,10)

Potential Energy
Epot(MMFF94)=-4.4207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.638 g/mol
• logS: -2.34578
• SlogP: 0.9874
• Reactive groups: 0

Topological Properties

• Globularity: 0.0972223
• Sterimol/B1: 2.70085
• Sterimol/B2: 2.83934
• Sterimol/B3: 3.57171
• Sterimol/B4: 5.55332
• Sterimol/L: 9.9673

Surface and Volume Properties

• Accessible surface: 332.783
• Positive charged surface: 137.707
• Negative charged surface: 195.076
• Volume: 147.125
• Hydrophobic surface: 209.513
• Hydrophilic surface: 123.27

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