PUBCHEM-ZINC05434487

MMsINC code: MMs03268974

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=21.5771 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: 0.304226
• Sterimol/B1: 2.01546
• Sterimol/B2: 3.73029
• Sterimol/B3: 3.74594
• Sterimol/B4: 4.56639
• Sterimol/L: 9.8007

Surface and Volume Properties

• Accessible surface: 307.047
• Positive charged surface: 180.564
• Negative charged surface: 126.483
• Volume: 132.875
• Hydrophobic surface: 163.297
• Hydrophilic surface: 143.75

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