PUBCHEM-ZINC05158098

MMsINC code: MMs03214419

• Type: Neutral
• Formula: C₃H₄O₃S
• SMILES: S(O)(=O)(=O)C#CC
• InChI: InChI=1/C3H4O3S/c1-2-3-7(4,5)6/h1H3,(H,4,5,6)

Potential Energy
Epot(MMFF94)=7.05949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.128 g/mol
• logS: -0.60265
• SlogP: -0.710692
• Reactive groups: 0

Topological Properties

• Globularity: 0.0736943
• Sterimol/B1: 2.70997
• Sterimol/B2: 2.86178
• Sterimol/B3: 3.05832
• Sterimol/B4: 3.0602
• Sterimol/L: 9.24538

Surface and Volume Properties

• Accessible surface: 277.289
• Positive charged surface: 99.5834
• Negative charged surface: 177.705
• Volume: 93.875
• Hydrophobic surface: 115.713
• Hydrophilic surface: 161.576

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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