ACROSORGANICS-ZINC04261819

MMsINC code: MMs00016899

• Type: Neutral
• Formula: C₂H₅ClO₃S
• SMILES: ClCCS(O)(=O)=O
• InChI: InChI=1/C2H5ClO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)

Potential Energy
Epot(MMFF94)=-14.0879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.578 g/mol
• logS: -0.37637
• SlogP: -0.4527
• Reactive groups: 1

Topological Properties

• Globularity: 0.167149
• Sterimol/B1: 2.11291
• Sterimol/B2: 3.04666
• Sterimol/B3: 3.04749
• Sterimol/B4: 3.44299
• Sterimol/L: 9.61249

Surface and Volume Properties

• Accessible surface: 276.282
• Positive charged surface: 108.104
• Negative charged surface: 168.178
• Volume: 100.75
• Hydrophobic surface: 79.7325
• Hydrophilic surface: 196.5495

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