MMsINC Database Search


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MMsINC code: MMs02411289

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)=85.7041 kcal/mol

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

Topological Properties
Globularity: 0.0792877	Sterimol/B1: 2.86424	Sterimol/B2: 4.20593	Sterimol/B3: 4.32447
Sterimol/B4: 4.35057	Sterimol/L: 13.0259

Surface and Volume Properties
Accessible surface: 432.714	Positive charged surface: 158.455	Negative charged surface: 269.856	Volume: 209.625
Hydrophobic surface: 259.94	Hydrophilic surface: 172.774

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