PUBCHEM-ZINC05131917

MMsINC code: MMs03206844

• Type: Ionized
• Formula: C₃H₃ClO₅S-2
• SMILES: ClCC(S(=O)(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C3H5ClO5S/c4-1-2(3(5)6)10(7,8)9/h2H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-0.776357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.571 g/mol
• logS: -0.70418
• SlogP: -2.1111
• Reactive groups: 1

Topological Properties

• Globularity: 0.413937
• Sterimol/B1: 3.11857
• Sterimol/B2: 3.29343
• Sterimol/B3: 3.42812
• Sterimol/B4: 4.61501
• Sterimol/L: 8.34885

Surface and Volume Properties

• Accessible surface: 293.915
• Positive charged surface: 64.5247
• Negative charged surface: 229.39
• Volume: 117.625
• Hydrophobic surface: 47.2745
• Hydrophilic surface: 246.6405

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 5
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1