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MMsINC code: MMs02411164

Type: Tautomer
Formula: C₉H₇F₃O₂S

SMILES:

s1cccc1C(=O)\C(=C(\O)/C(F)(F)F)\C

InChI:

InChI=1/C9H7F3O2S/c1-5(8(14)9(10,11)12)7(13)6-3-2-4-15-6/h2-4,14H,1H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5185 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -2.7763	SlogP: 3.745	Reactive groups: 1

Topological Properties
Globularity: 0.118796	Sterimol/B1: 2.02584	Sterimol/B2: 2.65386	Sterimol/B3: 4.14855
Sterimol/B4: 5.19655	Sterimol/L: 12.0683

Surface and Volume Properties
Accessible surface: 388.1	Positive charged surface: 133.76	Negative charged surface: 254.34	Volume: 179.5
Hydrophobic surface: 223.997	Hydrophilic surface: 164.103

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:

MMs02411162
NCID-ZINC04876954