PUBCHEM-ZINC02017826

MMsINC code: MMs02853546

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: S(CCC)CC(O)=O
• InChI: InChI=1/C5H10O2S/c1-2-3-8-4-5(6)7/h2-4H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=11.6999 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -1.10724
• SlogP: 1.2142
• Reactive groups: 0

Topological Properties

• Globularity: 0.042722
• Sterimol/B1: 2.30983
• Sterimol/B2: 2.37503
• Sterimol/B3: 2.37562
• Sterimol/B4: 3.46934
• Sterimol/L: 12.3043

Surface and Volume Properties

• Accessible surface: 326.886
• Positive charged surface: 218.513
• Negative charged surface: 108.373
• Volume: 129.75
• Hydrophobic surface: 172.833
• Hydrophilic surface: 154.053

Pharmacophoric Properties

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