PUBCHEM-ZINC06452758

MMsINC code: MMs03741440

• Type: Neutral
• Formula: C₂H₃ClO₅S
• SMILES: ClC(S(O)(=O)=O)C(O)=O
• InChI: InChI=1/C2H3ClO5S/c3-1(2(4)5)9(6,7)8/h1H,(H,4,5)(H,6,7,8)/t1-/m0/s1

Potential Energy
Epot(MMFF94)=1.87365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.56 g/mol
• logS: -0.25294
• SlogP: -0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.175933
• Sterimol/B1: 2.55772
• Sterimol/B2: 3.54612
• Sterimol/B3: 3.61107
• Sterimol/B4: 4.01005
• Sterimol/L: 9.17521

Surface and Volume Properties

• Accessible surface: 287.471
• Positive charged surface: 93.9188
• Negative charged surface: 193.553
• Volume: 107.375
• Hydrophobic surface: 18.2766
• Hydrophilic surface: 269.1944

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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