PUBCHEM-ZINC05426150

MMsINC code: MMs03266870

• Type: Neutral
• Formula: C₅H₈O₄S
• SMILES: S1(=O)(=O)CCCC1C(O)=O
• InChI: InChI=1/C5H8O4S/c6-5(7)4-2-1-3-10(4,8)9/h4H,1-3H2,(H,6,7)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=-1.44127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.181 g/mol
• logS: -0.24993
• SlogP: -0.3518
• Reactive groups: 0

Topological Properties

• Globularity: 0.199892
• Sterimol/B1: 2.82838
• Sterimol/B2: 2.86879
• Sterimol/B3: 3.3467
• Sterimol/B4: 4.94479
• Sterimol/L: 9.33309

Surface and Volume Properties

• Accessible surface: 307.405
• Positive charged surface: 169.721
• Negative charged surface: 137.685
• Volume: 128.5
• Hydrophobic surface: 149.305
• Hydrophilic surface: 158.1

Pharmacophoric Properties

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