ACROSORGANICS-ZINC02140936

MMsINC code: MMs00012873

• Type: Neutral
• Formula: C₅H₄O₅S
• SMILES: S(O)(=O)(=O)c1oc(cc1)C=O
• InChI: InChI=1/C5H4O5S/c6-3-4-1-2-5(10-4)11(7,8)9/h1-3H,(H,7,8,9)

Potential Energy
Epot(MMFF94)=21.5687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.148 g/mol
• logS: -1.50389
• SlogP: -0.2269
• Reactive groups: 1

Topological Properties

• Globularity: 0.0514739
• Sterimol/B1: 2.5772
• Sterimol/B2: 2.76192
• Sterimol/B3: 2.86824
• Sterimol/B4: 4.93074
• Sterimol/L: 10.347

Surface and Volume Properties

• Accessible surface: 318.001
• Positive charged surface: 138.968
• Negative charged surface: 179.033
• Volume: 124.625
• Hydrophobic surface: 113.798
• Hydrophilic surface: 204.203

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