MMsINC Database Search


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

MMsINC code: MMs03563495

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1cccnc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H16F3N3O3S/c21-20(22,23)15-6-3-7-16(11-15)30(28,29)26-18-9-2-1-8-17(18)19(27)25-13-14-5-4-10-24-12-14/h1-12,26H,13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6459 kcal/mol

Physical Properties
Molecular Weight: 435.426 g/mol	logS: -4.6772	SlogP: 4.9839	Reactive groups: 0

Topological Properties
Globularity: 0.154067	Sterimol/B1: 2.41828	Sterimol/B2: 4.19078	Sterimol/B3: 4.65913
Sterimol/B4: 8.82274	Sterimol/L: 16.2046

Surface and Volume Properties
Accessible surface: 615.134	Positive charged surface: 309.97	Negative charged surface: 305.164	Volume: 357.875
Hydrophobic surface: 401.431	Hydrophilic surface: 213.703

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.