SIAL-ZINC03121689

MMsINC code: MMs03915138

• Type: Ionized
• Formula: C₅H₈ClO₄S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=-8.90444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.634 g/mol
• logS: -0.6052
• SlogP: -1.22
• Reactive groups: 1

Topological Properties

• Globularity: 0.0768313
• Sterimol/B1: 2.7229
• Sterimol/B2: 3.0709
• Sterimol/B3: 3.07427
• Sterimol/B4: 3.92482
• Sterimol/L: 12.915

Surface and Volume Properties

• Accessible surface: 358.668
• Positive charged surface: 148.071
• Negative charged surface: 210.597
• Volume: 152
• Hydrophobic surface: 129.545
• Hydrophilic surface: 229.123

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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