MMsINC Database Search


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

MMsINC code: MMs02124623

Type: Neutral
Formula: C₁₂H₁₀F₃N₃OS

SMILES:

S\1C=CN(C)/C/1=N/C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C12H10F3N3OS/c1-18-5-6-20-11(18)17-10(19)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H,16,19)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.278 kcal/mol

Physical Properties
Molecular Weight: 301.292 g/mol	logS: -3.50112	SlogP: 4.0546	Reactive groups: 0

Topological Properties
Globularity: 0.0252845	Sterimol/B1: 2.16014	Sterimol/B2: 2.50143	Sterimol/B3: 3.65286
Sterimol/B4: 6.10087	Sterimol/L: 15.5834

Surface and Volume Properties
Accessible surface: 490.742	Positive charged surface: 237.067	Negative charged surface: 253.676	Volume: 242.125
Hydrophobic surface: 292.559	Hydrophilic surface: 198.183

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.