MMsINC Database Search


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MMsINC code: MMs02411286

Type: Tautomer
Formula: C₁₂H₇F₃O₂S

SMILES:

s1c2c(cc1/C(/O)=C/C(=O)C(F)(F)F)cccc2

InChI:

InChI=1/C12H7F3O2S/c13-12(14,15)11(17)6-8(16)10-5-7-3-1-2-4-9(7)18-10/h1-6,16H/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5499 kcal/mol

Physical Properties
Molecular Weight: 272.246 g/mol	logS: -4.60603	SlogP: 4.3515	Reactive groups: 1

Topological Properties
Globularity: 0.00864187	Sterimol/B1: 2.54684	Sterimol/B2: 2.67978	Sterimol/B3: 3.44743
Sterimol/B4: 4.56787	Sterimol/L: 14.3682

Surface and Volume Properties
Accessible surface: 442.16	Positive charged surface: 148.53	Negative charged surface: 287.1	Volume: 212.625
Hydrophobic surface: 272.185	Hydrophilic surface: 169.975

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:

MMs02411285
NCID-ZINC04877035