MMsINC Database Search


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

MMsINC code: MMs02578041

Type: Neutral
Formula: C₁₂H₈F₃N₃S

SMILES:

S(C(Nc1cc(ccc1)C(F)(F)F)=C(C#N)C#N)C

InChI:

InChI=1/C12H8F3N3S/c1-19-11(8(6-16)7-17)18-10-4-2-3-9(5-10)12(13,14)15/h2-5,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9806 kcal/mol

Physical Properties
Molecular Weight: 283.277 g/mol	logS: -4.62143	SlogP: 4.05057	Reactive groups: 0

Topological Properties
Globularity: 0.209338	Sterimol/B1: 2.37286	Sterimol/B2: 3.99631	Sterimol/B3: 4.06773
Sterimol/B4: 7.67965	Sterimol/L: 13.3976

Surface and Volume Properties
Accessible surface: 470.077	Positive charged surface: 173.137	Negative charged surface: 296.94	Volume: 235.75
Hydrophobic surface: 180.59	Hydrophilic surface: 289.487

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.