MMsINC Database Search


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MMsINC code: MMs02411288

Type: Tautomer
Formula: C₁₂H₇F₃O₂S

SMILES:

s1c2c(cc1C(=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/h1-6,17H/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1006 kcal/mol

Physical Properties
Molecular Weight: 272.246 g/mol	logS: -4.60603	SlogP: 4.5081	Reactive groups: 1

Topological Properties
Globularity: 0.00908567	Sterimol/B1: 2.51899	Sterimol/B2: 2.6787	Sterimol/B3: 3.17666
Sterimol/B4: 4.71458	Sterimol/L: 14.2575

Surface and Volume Properties
Accessible surface: 428.853	Positive charged surface: 150.535	Negative charged surface: 272.782	Volume: 210.75
Hydrophobic surface: 275.239	Hydrophilic surface: 153.614

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