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MMsINC code: MMs02411183

Type: Tautomer
Formula: C₁₀H₉F₃O₂S

SMILES:

s1c(ccc1C)C(=O)\C(=C(\O)/C(F)(F)F)\C

InChI:

InChI=1/C10H9F3O2S/c1-5-3-4-7(16-5)8(14)6(2)9(15)10(11,12)13/h3-4,15H,1-2H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3396 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -3.08969	SlogP: 4.05342	Reactive groups: 1

Topological Properties
Globularity: 0.115626	Sterimol/B1: 2.2838	Sterimol/B2: 2.91977	Sterimol/B3: 4.1794
Sterimol/B4: 5.3745	Sterimol/L: 12.7738

Surface and Volume Properties
Accessible surface: 416.186	Positive charged surface: 167.139	Negative charged surface: 249.047	Volume: 197.25
Hydrophobic surface: 252.439	Hydrophilic surface: 163.747

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

search links for this molecule:

Parent related molecule:

MMs02411181
NCID-ZINC04876962