SIAL-ZINC04829594

MMsINC code: MMs03926330

• Type: Neutral
• Formula: C₃H₆O₅S
• SMILES: S(O)(=O)(=O)COC(=O)C
• InChI: InChI=1/C3H6O5S/c1-3(4)8-2-9(5,6)7/h2H2,1H3,(H,5,6,7)

Potential Energy
Epot(MMFF94)=12.1111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.142 g/mol
• logS: 0.26788
• SlogP: -1.1709
• Reactive groups: 0

Topological Properties

• Globularity: 0.109865
• Sterimol/B1: 3.09951
• Sterimol/B2: 3.20143
• Sterimol/B3: 3.31982
• Sterimol/B4: 3.63372
• Sterimol/L: 10.0439

Surface and Volume Properties

• Accessible surface: 299.611
• Positive charged surface: 156.44
• Negative charged surface: 143.17
• Volume: 111.125
• Hydrophobic surface: 126.8
• Hydrophilic surface: 172.811

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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