NCID-ZINC01626915

MMsINC code: MMs02273243

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

Potential Energy
Epot(MMFF94)=-4.02087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.182 g/mol
• logS: -0.85485
• SlogP: 0.7408
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339618
• Sterimol/B1: 2.37552
• Sterimol/B2: 2.51209
• Sterimol/B3: 2.94338
• Sterimol/B4: 3.34821
• Sterimol/L: 11.9897

Surface and Volume Properties

• Accessible surface: 327.792
• Positive charged surface: 186.339
• Negative charged surface: 141.452
• Volume: 130
• Hydrophobic surface: 155.548
• Hydrophilic surface: 172.244

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