NCID-ZINC05215418

MMsINC code: MMs02449593

• Type: Neutral
• Formula: C₅H₁₀O₃S
• SMILES: S(=O)(CCCC(O)=O)C
• InChI: InChI=1/C5H10O3S/c1-9(8)4-2-3-5(6)7/h2-4H2,1H3,(H,6,7)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=3.50369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.198 g/mol
• logS: 0.06928
• SlogP: 0.2297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506735
• Sterimol/B1: 2.58378
• Sterimol/B2: 2.67505
• Sterimol/B3: 2.7034
• Sterimol/B4: 3.81897
• Sterimol/L: 12.2926

Surface and Volume Properties

• Accessible surface: 333.397
• Positive charged surface: 218.84
• Negative charged surface: 114.557
• Volume: 134.625
• Hydrophobic surface: 199.814
• Hydrophilic surface: 133.583

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