ACROSORGANICS-ZINC01694250

MMsINC code: MMs00011249

• Type: Neutral
• Formula: C₆H₅ClO₂S
• SMILES: Clc1ccc(S(O)=O)cc1
• InChI: InChI=1/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)

Potential Energy
Epot(MMFF94)=32.2552 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.623 g/mol
• logS: -2.31872
• SlogP: 1.3549
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425554
• Sterimol/B1: 2.32163
• Sterimol/B2: 2.51659
• Sterimol/B3: 3.22492
• Sterimol/B4: 5.16073
• Sterimol/L: 11.0563

Surface and Volume Properties

• Accessible surface: 324.223
• Positive charged surface: 139.729
• Negative charged surface: 184.495
• Volume: 136.375
• Hydrophobic surface: 215.942
• Hydrophilic surface: 108.281

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