MMsINC Database Search


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

MMsINC code: MMs01620626

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₄O₃S

SMILES:

Cl\C(=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)\C(=O)C(F)(F)F

InChI:

InChI=1/C14H10ClF3N4O3S/c15-11(12(23)14(16,17)18)8-21-9-2-4-10(5-3-9)26(24,25)22-13-19-6-1-7-20-13/h1-8,21H,(H,19,20,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5728 kcal/mol

Physical Properties
Molecular Weight: 406.772 g/mol	logS: -4.86552	SlogP: 3.4297	Reactive groups: 1

Topological Properties
Globularity: 0.0669586	Sterimol/B1: 2.5632	Sterimol/B2: 2.98287	Sterimol/B3: 4.19136
Sterimol/B4: 8.04586	Sterimol/L: 16.0423

Surface and Volume Properties
Accessible surface: 569.926	Positive charged surface: 232.881	Negative charged surface: 337.044	Volume: 300.375
Hydrophobic surface: 318.339	Hydrophilic surface: 251.587

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

MMs01620627
ENAMINE-ZINC05533954