MMsINC Database Search


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

MMsINC code: MMs02173821

Type: Neutral
Formula: C₁₅H₈F₃NOS

SMILES:

s1cc(cc1)C(=O)\C(=C\c1ccc(cc1)C(F)(F)F)\C#N

InChI:

InChI=1/C15H8F3NOS/c16-15(17,18)13-3-1-10(2-4-13)7-12(8-19)14(20)11-5-6-21-9-11/h1-7,9H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.238 kcal/mol

Physical Properties
Molecular Weight: 307.295 g/mol	logS: -5.06077	SlogP: 4.86828	Reactive groups: 1

Topological Properties
Globularity: 0.0356628	Sterimol/B1: 2.09925	Sterimol/B2: 3.37046	Sterimol/B3: 3.57108
Sterimol/B4: 4.5155	Sterimol/L: 15.6466

Surface and Volume Properties
Accessible surface: 486.952	Positive charged surface: 147.865	Negative charged surface: 339.087	Volume: 252.5
Hydrophobic surface: 306.324	Hydrophilic surface: 180.628

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.