MMsINC Database Search


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

MMsINC code: MMs01293087

Type: Neutral
Formula: C₂₁H₁₄F₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F)c1c
cccc1

InChI:

InChI=1/C21H14F6N2O4S/c22-20(23,24)19(21(25,26)27,33-18(30)14-5-4-12-28-13-14)15-8-10-16(11-9-15)29-34(31,32)17-6-2-1-3-7-17/h1-13,29H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.737 kcal/mol

Physical Properties
Molecular Weight: 504.407 g/mol	logS: -6.10419	SlogP: 6.2106	Reactive groups: 0

Topological Properties
Globularity: 0.143545	Sterimol/B1: 2.44748	Sterimol/B2: 4.78968	Sterimol/B3: 5.09864
Sterimol/B4: 6.69738	Sterimol/L: 16.8098

Surface and Volume Properties
Accessible surface: 650.21	Positive charged surface: 295.323	Negative charged surface: 354.887	Volume: 379.125
Hydrophobic surface: 397.051	Hydrophilic surface: 253.159

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.