PUBCHEM-ZINC05223945

MMsINC code: MMs03225199

• Type: Neutral
• Formula: C₆H₄Cl₂O₂S
• SMILES: Clc1cc(S(O)=O)ccc1Cl
• InChI: InChI=1/C6H4Cl2O2S/c7-5-2-1-4(11(9)10)3-6(5)8/h1-3H,(H,9,10)

Potential Energy
Epot(MMFF94)=34.7397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.068 g/mol
• logS: -3.05301
• SlogP: 2.0083
• Reactive groups: 0

Topological Properties

• Globularity: 0.0422813
• Sterimol/B1: 2.33088
• Sterimol/B2: 2.50473
• Sterimol/B3: 3.2232
• Sterimol/B4: 6.29755
• Sterimol/L: 11.0627

Surface and Volume Properties

• Accessible surface: 344.559
• Positive charged surface: 124.226
• Negative charged surface: 220.333
• Volume: 152.875
• Hydrophobic surface: 236.182
• Hydrophilic surface: 108.377

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