NCID-ZINC01848385

MMsINC code: MMs02371338

• Type: Neutral
• Formula: C₃H₆O₅S
• SMILES: S(O)(=O)(=O)CCC(O)=O
• InChI: InChI=1/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)

Potential Energy
Epot(MMFF94)=-18.5791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.142 g/mol
• logS: 0.51115
• SlogP: -1.2168
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827342
• Sterimol/B1: 2.31328
• Sterimol/B2: 3.04606
• Sterimol/B3: 3.04709
• Sterimol/B4: 3.67017
• Sterimol/L: 10.5888

Surface and Volume Properties

• Accessible surface: 294.834
• Positive charged surface: 144.92
• Negative charged surface: 149.914
• Volume: 111.125
• Hydrophobic surface: 72.6774
• Hydrophilic surface: 222.1566

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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