SIAL-ZINC03121689

MMsINC code: MMs03915137

• Type: Neutral
• Formula: C₅H₉ClO₄S
• SMILES: ClCCS(=O)(=O)CCC(O)=O
• InChI: InChI=1/C5H9ClO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-14.0425 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.642 g/mol
• logS: -0.34475
• SlogP: 0.1147
• Reactive groups: 1

Topological Properties

• Globularity: 0.0609935
• Sterimol/B1: 2.66849
• Sterimol/B2: 3.03537
• Sterimol/B3: 3.03578
• Sterimol/B4: 3.8104
• Sterimol/L: 13.2917

Surface and Volume Properties

• Accessible surface: 367.886
• Positive charged surface: 175.705
• Negative charged surface: 192.181
• Volume: 155.5
• Hydrophobic surface: 137.941
• Hydrophilic surface: 229.945

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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