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MMsINC code: MMs02383354

Type: Tautomer
Formula: C₉H₇F₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7977 kcal/mol

Physical Properties
Molecular Weight: 236.213 g/mol	logS: -3.07274	SlogP: 3.66332	Reactive groups: 1

Topological Properties
Globularity: 0.0192616	Sterimol/B1: 2.59124	Sterimol/B2: 2.60616	Sterimol/B3: 2.78154
Sterimol/B4: 4.79851	Sterimol/L: 13.0579

Surface and Volume Properties
Accessible surface: 391.175	Positive charged surface: 143.947	Negative charged surface: 247.228	Volume: 181.875
Hydrophobic surface: 235.508	Hydrophilic surface: 155.667

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:

MMs02383351
NCID-ZINC04243636