MMsINC Database Search


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

MMsINC code: MMs01459885

Type: Neutral
Formula: C₁₂H₉F₂N₃OS

SMILES:

S(CC(=O)Nc1cc(F)ccc1F)c1ncccn1

InChI:

InChI=1/C12H9F2N3OS/c13-8-2-3-9(14)10(6-8)17-11(18)7-19-12-15-4-1-5-16-12/h1-6H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1049 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -4.49727	SlogP: 2.4856	Reactive groups: 0

Topological Properties
Globularity: 0.0111365	Sterimol/B1: 2.5496	Sterimol/B2: 2.60504	Sterimol/B3: 3.70406
Sterimol/B4: 4.3766	Sterimol/L: 16.5169

Surface and Volume Properties
Accessible surface: 480.911	Positive charged surface: 274.678	Negative charged surface: 206.233	Volume: 231
Hydrophobic surface: 375.317	Hydrophilic surface: 105.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.