NCID-ZINC04876957

MMsINC code: MMs02411172

• Type: Tautomer
• Formula: C₈H₈O₂S
• SMILES: s1cccc1/C(/O)=C\C(=O)C
• InChI: InChI=1/C8H8O2S/c1-6(9)5-7(10)8-3-2-4-11-8/h2-5,10H,1H3/b7-5+

Potential Energy
Epot(MMFF94)=49.0977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.216 g/mol
• logS: -1.68372
• SlogP: 2.236
• Reactive groups: 1

Topological Properties

• Globularity: 0.0733742
• Sterimol/B1: 2.54797
• Sterimol/B2: 2.9772
• Sterimol/B3: 3.61474
• Sterimol/B4: 5.34123
• Sterimol/L: 10.6291

Surface and Volume Properties

• Accessible surface: 345.75
• Positive charged surface: 179.927
• Negative charged surface: 165.823
• Volume: 154
• Hydrophobic surface: 279.965
• Hydrophilic surface: 65.785

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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