MMsINC Database Search


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

MMsINC code: MMs02154513

Type: Neutral
Formula: C₁₆H₁₂F₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H12F6N2O3S/c1-9(25)23-12-2-4-14(5-3-12)28(26,27)24-13-7-10(15(17,18)19)6-11(8-13)16(20,21)22/h2-8,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3459 kcal/mol

Physical Properties
Molecular Weight: 426.337 g/mol	logS: -5.36927	SlogP: 5.1064	Reactive groups: 0

Topological Properties
Globularity: 0.226484	Sterimol/B1: 2.81367	Sterimol/B2: 4.56395	Sterimol/B3: 5.16962
Sterimol/B4: 7.76751	Sterimol/L: 14.3501

Surface and Volume Properties
Accessible surface: 583.781	Positive charged surface: 210.444	Negative charged surface: 373.336	Volume: 311.5
Hydrophobic surface: 250.729	Hydrophilic surface: 333.052

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.