NCID-ZINC01757857

MMsINC code: MMs02365610

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: S(C(CC(O)=O)C)CC
• InChI: InChI=1/C6H12O2S/c1-3-9-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=6.74027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.1146
• SlogP: 1.6027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0870145
• Sterimol/B1: 2.56917
• Sterimol/B2: 2.80854
• Sterimol/B3: 3.12909
• Sterimol/B4: 5.16588
• Sterimol/L: 11.0826

Surface and Volume Properties

• Accessible surface: 340.487
• Positive charged surface: 229.353
• Negative charged surface: 111.134
• Volume: 147.375
• Hydrophobic surface: 187.806
• Hydrophilic surface: 152.681

Pharmacophoric Properties

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