MMsINC Database Search


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

MMsINC code: MMs02114490

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(C)c(nc2cc1)C)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C17H14F3N3O2S/c1-10-11(2)22-16-9-13(6-7-15(16)21-10)23-26(24,25)14-5-3-4-12(8-14)17(18,19)20/h3-9,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7454 kcal/mol

Physical Properties
Molecular Weight: 381.378 g/mol	logS: -4.02925	SlogP: 4.37774	Reactive groups: 0

Topological Properties
Globularity: 0.144632	Sterimol/B1: 3.5182	Sterimol/B2: 4.65463	Sterimol/B3: 5.03089
Sterimol/B4: 5.48497	Sterimol/L: 15.313

Surface and Volume Properties
Accessible surface: 573.565	Positive charged surface: 269.143	Negative charged surface: 304.422	Volume: 309.375
Hydrophobic surface: 355.424	Hydrophilic surface: 218.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.