MMsINC Database Search


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MMsINC code: MMs02411244

Type: Tautomer
Formula: C₁₂H₇F₃O₂S

SMILES:

s1cc(c2c1cccc2)C(=O)\C=C(\O)/C(F)(F)F

InChI:

InChI=1/C12H7F3O2S/c13-12(14,15)11(17)5-9(16)8-6-18-10-4-2-1-3-7(8)10/h1-6,17H/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.967 kcal/mol

Physical Properties
Molecular Weight: 272.246 g/mol	logS: -4.45311	SlogP: 4.5081	Reactive groups: 1

Topological Properties
Globularity: 0.011761	Sterimol/B1: 2.46005	Sterimol/B2: 2.54148	Sterimol/B3: 2.7449
Sterimol/B4: 6.5392	Sterimol/L: 13.4381

Surface and Volume Properties
Accessible surface: 424.82	Positive charged surface: 140.719	Negative charged surface: 278.014	Volume: 210.5
Hydrophobic surface: 276.228	Hydrophilic surface: 148.592

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:

MMs02411241
NCID-ZINC04877013