MMsINC Database Search


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

MMsINC code: MMs02719153

Type: Neutral
Formula: C₂₀H₁₈F₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1OCC)C(F)(F)F)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C20H18F3NO4S/c1-3-28-18-9-8-13(20(21,22)23)12-16(18)24-29(25,26)19-11-10-17(27-2)14-6-4-5-7-15(14)19/h4-12,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.142 kcal/mol

Physical Properties
Molecular Weight: 425.427 g/mol	logS: -6.40912	SlogP: 5.3782	Reactive groups: 0

Topological Properties
Globularity: 0.105978	Sterimol/B1: 3.80241	Sterimol/B2: 4.63622	Sterimol/B3: 4.79628
Sterimol/B4: 7.03445	Sterimol/L: 16.723

Surface and Volume Properties
Accessible surface: 609.276	Positive charged surface: 327.675	Negative charged surface: 274.743	Volume: 352.75
Hydrophobic surface: 422.897	Hydrophilic surface: 186.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.