NCID-ZINC01711562

MMsINC code: MMs02338565

• Type: Neutral
• Formula: C₄H₈O₅S
• SMILES: S(O)(=O)(=O)C(C(OC)=O)C
• InChI: InChI=1/C4H8O5S/c1-3(4(5)9-2)10(6,7)8/h3H,1-2H3,(H,6,7,8)/t3-/m0/s1

Potential Energy
Epot(MMFF94)=-12.3842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.169 g/mol
• logS: -0.34647
• SlogP: -1.13
• Reactive groups: 0

Topological Properties

• Globularity: 0.104011
• Sterimol/B1: 2.19284
• Sterimol/B2: 3.16388
• Sterimol/B3: 3.1771
• Sterimol/B4: 5.60516
• Sterimol/L: 10.6943

Surface and Volume Properties

• Accessible surface: 325.389
• Positive charged surface: 197.502
• Negative charged surface: 127.886
• Volume: 127
• Hydrophobic surface: 158.227
• Hydrophilic surface: 167.162

Pharmacophoric Properties

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