MMsINC Database Search


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

MMsINC code: MMs02142136

Type: Neutral
Formula: C₁₄H₈F₄N₂S

SMILES:

s1cccc1-c1n(nc(c1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C14H8F4N2S/c15-9-3-5-10(6-4-9)20-11(12-2-1-7-21-12)8-13(19-20)14(16,17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.359 kcal/mol

Physical Properties
Molecular Weight: 312.29 g/mol	logS: -5.06097	SlogP: 5.0702	Reactive groups: 0

Topological Properties
Globularity: 0.07116	Sterimol/B1: 2.51088	Sterimol/B2: 2.78613	Sterimol/B3: 3.1847
Sterimol/B4: 8.69252	Sterimol/L: 12.8673

Surface and Volume Properties
Accessible surface: 476.527	Positive charged surface: 165.53	Negative charged surface: 310.997	Volume: 246.5
Hydrophobic surface: 355.435	Hydrophilic surface: 121.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.