PUBCHEM-ZINC05434488

MMsINC code: MMs03268976

• Type: Neutral
• Formula: C₅H₁₀O₃S
• SMILES: S(=O)(C(C(O)=O)(C)C)C
• InChI: InChI=1/C5H10O3S/c1-5(2,4(6)7)9(3)8/h1-3H3,(H,6,7)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=21.5612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.198 g/mol
• logS: -0.50145
• SlogP: 0.2281
• Reactive groups: 0

Topological Properties

• Globularity: 0.304314
• Sterimol/B1: 1.9952
• Sterimol/B2: 2.78296
• Sterimol/B3: 3.79839
• Sterimol/B4: 5.48174
• Sterimol/L: 9.80066

Surface and Volume Properties

• Accessible surface: 308.221
• Positive charged surface: 180.844
• Negative charged surface: 127.378
• Volume: 133
• Hydrophobic surface: 162.759
• Hydrophilic surface: 145.462

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