MMsINC Database Search


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

MMsINC code: MMs00068458

Type: Neutral
Formula: C₁₃H₁₁FN₂S

SMILES:

S=C(Nc1ccc(F)cc1)Nc1ccccc1

InChI:

InChI=1/C13H11FN2S/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.469 kcal/mol

Physical Properties
Molecular Weight: 246.309 g/mol	logS: -4.76367	SlogP: 3.6346	Reactive groups: 0

Topological Properties
Globularity: 0.0592363	Sterimol/B1: 2.79841	Sterimol/B2: 2.87958	Sterimol/B3: 3.16414
Sterimol/B4: 4.37021	Sterimol/L: 14.6404

Surface and Volume Properties
Accessible surface: 455.877	Positive charged surface: 235.357	Negative charged surface: 220.52	Volume: 225.625
Hydrophobic surface: 371.254	Hydrophilic surface: 84.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.