ALFAAESAR-ZINC01531044

MMsINC code: MMs00021265

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: S(CCC(=O)[O-])C
• InChI: InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=2.43224 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -0.72063
• SlogP: -0.5106
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694794
• Sterimol/B1: 2.37809
• Sterimol/B2: 2.37939
• Sterimol/B3: 3.31581
• Sterimol/B4: 3.45619
• Sterimol/L: 10.6273

Surface and Volume Properties

• Accessible surface: 291.006
• Positive charged surface: 149.038
• Negative charged surface: 141.968
• Volume: 110
• Hydrophobic surface: 150.1
• Hydrophilic surface: 140.906

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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