MMsINC Database Search


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

MMsINC code: MMs00567625

Type: Neutral
Formula: C₁₂H₁₆F₃NO₅S

SMILES:

S(=O)(=O)(NCCOCC(F)(F)F)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H16F3NO5S/c1-19-10-4-3-9(7-11(10)20-2)22(17,18)16-5-6-21-8-12(13,14)15/h3-4,7,16H,5-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2859 kcal/mol

Physical Properties
Molecular Weight: 343.322 g/mol	logS: -2.54925	SlogP: 1.9809	Reactive groups: 0

Topological Properties
Globularity: 0.145765	Sterimol/B1: 2.13991	Sterimol/B2: 2.96868	Sterimol/B3: 6.01159
Sterimol/B4: 7.29852	Sterimol/L: 14.9754

Surface and Volume Properties
Accessible surface: 558.838	Positive charged surface: 336.975	Negative charged surface: 221.863	Volume: 270.25
Hydrophobic surface: 347.671	Hydrophilic surface: 211.167

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.