MMsINC Database Search


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

MMsINC code: MMs02112336

Type: Neutral
Formula: C₁₅H₁₀F₂N₂OS

SMILES:

S(C)c1ccc(NC(=O)c2c(F)cccc2F)cc1C#N

InChI:

InChI=1/C15H10F2N2OS/c1-21-13-6-5-10(7-9(13)8-18)19-15(20)14-11(16)3-2-4-12(14)17/h2-7H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.505 kcal/mol

Physical Properties
Molecular Weight: 304.32 g/mol	logS: -5.31716	SlogP: 3.81068	Reactive groups: 0

Topological Properties
Globularity: 0.040796	Sterimol/B1: 2.51237	Sterimol/B2: 2.89446	Sterimol/B3: 3.39543
Sterimol/B4: 6.70129	Sterimol/L: 16.6733

Surface and Volume Properties
Accessible surface: 514.515	Positive charged surface: 230.945	Negative charged surface: 283.569	Volume: 260.75
Hydrophobic surface: 371.329	Hydrophilic surface: 143.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.