NCID-ZINC04876957

MMsINC code: MMs02411170

• 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)=35.2346 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: 0.0102582
• Sterimol/B1: 2.17841
• Sterimol/B2: 2.51266
• Sterimol/B3: 3.30989
• Sterimol/B4: 4.31673
• Sterimol/L: 12.0231

Surface and Volume Properties

• Accessible surface: 349.137
• Positive charged surface: 165.851
• Negative charged surface: 183.286
• Volume: 153.625
• Hydrophobic surface: 279.895
• Hydrophilic surface: 69.242

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