MMsINC Database Search


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

MMsINC code: MMs02613209

Type: Neutral
Formula: C₂₃H₁₆F₃N₃O₂S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1cnc(nc1-c1cc(ccc1)C(F)(F)F)-c1cccnc1

InChI:

InChI=1/C23H16F3N3O2S/c24-23(25,26)19-10-4-8-17(12-19)21-20(32(30,31)15-16-6-2-1-3-7-16)14-28-22(29-21)18-9-5-11-27-13-18/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.348 kcal/mol

Physical Properties
Molecular Weight: 455.46 g/mol	logS: -7.07558	SlogP: 5.7762	Reactive groups: 0

Topological Properties
Globularity: 0.077182	Sterimol/B1: 3.35353	Sterimol/B2: 3.77445	Sterimol/B3: 4.65524
Sterimol/B4: 8.10832	Sterimol/L: 18.49

Surface and Volume Properties
Accessible surface: 656.286	Positive charged surface: 340.077	Negative charged surface: 308.919	Volume: 383.5
Hydrophobic surface: 479.962	Hydrophilic surface: 176.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.