NCID-ZINC04876995

MMsINC code: MMs02411228

• Type: Tautomer
• Formula: C₉H₁₀O₂S
• SMILES: s1cccc1/C(/O)=C/C(=O)CC
• InChI: InChI=1/C9H10O2S/c1-2-7(10)6-8(11)9-4-3-5-12-9/h3-6,11H,2H2,1H3/b8-6-

Potential Energy
Epot(MMFF94)=35.0947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.243 g/mol
• logS: -1.88549
• SlogP: 2.6261
• Reactive groups: 1

Topological Properties

• Globularity: 0.0137529
• Sterimol/B1: 2.37531
• Sterimol/B2: 2.37638
• Sterimol/B3: 3.6559
• Sterimol/B4: 3.93179
• Sterimol/L: 13.3139

Surface and Volume Properties

• Accessible surface: 375.711
• Positive charged surface: 198.775
• Negative charged surface: 176.936
• Volume: 172.5
• Hydrophobic surface: 294.928
• Hydrophilic surface: 80.783

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