PUBCHEM-ZINC01532883

MMsINC code: MMs02813780

• Type: Neutral
• Formula: C₅H₈O₃S
• SMILES: S(CCC(=O)C(O)=O)C
• InChI: InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=19.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: -0.79153
• SlogP: 0.3932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0352371
• Sterimol/B1: 2.37522
• Sterimol/B2: 2.37529
• Sterimol/B3: 3.25639
• Sterimol/B4: 3.27123
• Sterimol/L: 12.321

Surface and Volume Properties

• Accessible surface: 328.927
• Positive charged surface: 185.222
• Negative charged surface: 143.705
• Volume: 130.5
• Hydrophobic surface: 150.217
• Hydrophilic surface: 178.71

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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