MMsINC Database Search


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

MMsINC code: MMs00844213

Type: Neutral
Formula: C₁₃H₉F₂N₃S

SMILES:

s1c2ncnc(Nc3ccc(F)cc3F)c2cc1C

InChI:

InChI=1/C13H9F2N3S/c1-7-4-9-12(16-6-17-13(9)19-7)18-11-3-2-8(14)5-10(11)15/h2-6H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.707 kcal/mol

Physical Properties
Molecular Weight: 277.298 g/mol	logS: -5.3876	SlogP: 4.02152	Reactive groups: 0

Topological Properties
Globularity: 0.0193064	Sterimol/B1: 2.54485	Sterimol/B2: 2.79379	Sterimol/B3: 3.01591
Sterimol/B4: 6.51239	Sterimol/L: 14.8374

Surface and Volume Properties
Accessible surface: 456.739	Positive charged surface: 228.552	Negative charged surface: 222.445	Volume: 233.5
Hydrophobic surface: 382.189	Hydrophilic surface: 74.55

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.