MMsINC Database Search


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MMsINC code: MMs01623517

Type: Neutral
Formula: C₁₅H₉F₃O₂S

SMILES:

s1cccc1\C=C(/C(=O)c1ccccc1)\C(=O)C(F)(F)F

InChI:

InChI=1/C15H9F3O2S/c16-15(17,18)14(20)12(9-11-7-4-8-21-11)13(19)10-5-2-1-3-6-10/h1-9H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.176 kcal/mol

Physical Properties
Molecular Weight: 310.295 g/mol	logS: -5.19411	SlogP: 4.5657	Reactive groups: 1

Topological Properties
Globularity: 0.137309	Sterimol/B1: 3.19363	Sterimol/B2: 3.51697	Sterimol/B3: 5.2757
Sterimol/B4: 5.65002	Sterimol/L: 14.1175

Surface and Volume Properties
Accessible surface: 480.333	Positive charged surface: 177.047	Negative charged surface: 303.286	Volume: 250.75
Hydrophobic surface: 347.982	Hydrophilic surface: 132.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.