MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01575327

Type: Neutral
Formula: C₁₅H₉F₃O₂S

SMILES:

s1cc(cc1)\C=C(/C(=O)c1ccccc1)\C(=O)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5029 kcal/mol

Physical Properties
Molecular Weight: 310.295 g/mol	logS: -5.04119	SlogP: 4.5657	Reactive groups: 1

Topological Properties
Globularity: 0.140581	Sterimol/B1: 3.15457	Sterimol/B2: 4.08169	Sterimol/B3: 5.11379
Sterimol/B4: 5.1163	Sterimol/L: 14.0691

Surface and Volume Properties
Accessible surface: 479.634	Positive charged surface: 154.286	Negative charged surface: 325.348	Volume: 252
Hydrophobic surface: 346.357	Hydrophilic surface: 133.277

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.