MMsINC Database Search


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

MMsINC code: MMs02122275

Type: Neutral
Formula: C₁₆H₁₅F₃N₂S

SMILES:

S(\C(=N/c1ccccc1)\NCc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C16H15F3N2S/c1-22-15(21-14-8-3-2-4-9-14)20-11-12-6-5-7-13(10-12)16(17,18)19/h2-10H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6458 kcal/mol

Physical Properties
Molecular Weight: 324.37 g/mol	logS: -5.55403	SlogP: 5.4236	Reactive groups: 0

Topological Properties
Globularity: 0.170414	Sterimol/B1: 2.48375	Sterimol/B2: 3.25135	Sterimol/B3: 5.10041
Sterimol/B4: 9.05589	Sterimol/L: 13.27

Surface and Volume Properties
Accessible surface: 552.022	Positive charged surface: 259.013	Negative charged surface: 293.009	Volume: 288.5
Hydrophobic surface: 402.804	Hydrophilic surface: 149.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.