MMsINC Database Search


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MMsINC code: MMs02548886

Type: Tautomer
Formula: C₁₀H₉F₃O₂S

SMILES:

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

InChI:

InChI=1/C10H9F3O2S/c1-2-6-3-4-8(16-6)7(14)5-9(15)10(11,12)13/h3-5,15H,2H2,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2575 kcal/mol

Physical Properties
Molecular Weight: 250.24 g/mol	logS: -3.27451	SlogP: 3.91727	Reactive groups: 1

Topological Properties
Globularity: 0.0341079	Sterimol/B1: 2.14937	Sterimol/B2: 2.98681	Sterimol/B3: 3.47975
Sterimol/B4: 4.89952	Sterimol/L: 14.0903

Surface and Volume Properties
Accessible surface: 418.779	Positive charged surface: 180.488	Negative charged surface: 238.292	Volume: 199
Hydrophobic surface: 238.972	Hydrophilic surface: 179.807

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:

MMs02548883
OAKWOOD-ZINC04243668