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MMsINC code: MMs02411198

Type: Tautomer
Formula: C₉H₇F₃O₂S

SMILES:

s1ccc(C)c1C(=O)\C=C(\O)/C(F)(F)F

InChI:

InChI=1/C9H7F3O2S/c1-5-2-3-15-8(5)6(13)4-7(14)9(10,11)12/h2-4,14H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6185 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -2.91982	SlogP: 3.66332	Reactive groups: 1

Topological Properties
Globularity: 0.0264577	Sterimol/B1: 1.969	Sterimol/B2: 2.44336	Sterimol/B3: 2.76167
Sterimol/B4: 6.17924	Sterimol/L: 11.6981

Surface and Volume Properties
Accessible surface: 384.909	Positive charged surface: 137.257	Negative charged surface: 247.652	Volume: 179.875
Hydrophobic surface: 240.42	Hydrophilic surface: 144.489

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:

MMs02411195
NCID-ZINC04876968