MMsINC Database Search


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

MMsINC code: MMs00174515

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)C=1NC(=O)C=C(C)C=1C#N

InChI:

InChI=1/C16H12F3N3O2S/c1-9-5-13(23)22-15(12(9)7-20)25-8-14(24)21-11-4-2-3-10(6-11)16(17,18)19/h2-6H,8H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2577 kcal/mol

Physical Properties
Molecular Weight: 367.351 g/mol	logS: -5.80732	SlogP: 3.49988	Reactive groups: 0

Topological Properties
Globularity: 0.0175563	Sterimol/B1: 3.14872	Sterimol/B2: 3.15905	Sterimol/B3: 4.5494
Sterimol/B4: 5.50449	Sterimol/L: 18.5851

Surface and Volume Properties
Accessible surface: 579.579	Positive charged surface: 246.742	Negative charged surface: 332.837	Volume: 300.875
Hydrophobic surface: 277.313	Hydrophilic surface: 302.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.