MMsINC Database Search


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

MMsINC code: MMs00172182

Type: Neutral
Formula: C₁₈H₁₃F₃N₄OS

SMILES:

S(CC(=O)Nc1ncccc1)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C18H13F3N4OS/c19-18(20,21)14-10-13(12-6-2-1-3-7-12)23-17(24-14)27-11-16(26)25-15-8-4-5-9-22-15/h1-10H,11H2,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.472 kcal/mol

Physical Properties
Molecular Weight: 390.389 g/mol	logS: -6.56508	SlogP: 4.5997	Reactive groups: 0

Topological Properties
Globularity: 0.00415461	Sterimol/B1: 2.49395	Sterimol/B2: 2.7897	Sterimol/B3: 3.31676
Sterimol/B4: 7.4942	Sterimol/L: 19.899

Surface and Volume Properties
Accessible surface: 626.507	Positive charged surface: 298.387	Negative charged surface: 322.585	Volume: 325.875
Hydrophobic surface: 403.956	Hydrophilic surface: 222.551

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.