ACROSORGANICS-ZINC01700242

MMsINC code: MMs00011381

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

Potential Energy
Epot(MMFF94)=13.0251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.622 g/mol
• logS: -2.16924
• SlogP: 1.021
• Reactive groups: 0

Topological Properties

• Globularity: 0.0564989
• Sterimol/B1: 2.42108
• Sterimol/B2: 2.61906
• Sterimol/B3: 2.95527
• Sterimol/B4: 4.81653
• Sterimol/L: 11.1374

Surface and Volume Properties

• Accessible surface: 332.978
• Positive charged surface: 109.737
• Negative charged surface: 223.241
• Volume: 143.375
• Hydrophobic surface: 213.3
• Hydrophilic surface: 119.678

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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