MMsINC Database Search


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

MMsINC code: MMs02097253

Type: Neutral
Formula: C₂₁H₁₈ClF₄N₃O₂S₂

SMILES:

Clc1cc(cnc1Cc1sc(S(=O)(=O)N2CCN(CC2)c2ccc(F)cc2)cc1)C(F)(F)F

InChI:

InChI=1/C21H18ClF4N3O2S2/c22-18-11-14(21(24,25)26)13-27-19(18)12-17-5-6-20(32-17)33(30,31)29-9-7-28(8-10-29)16-3-1-15(23)2-4-16/h1-6,11,13H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.35 kcal/mol

Physical Properties
Molecular Weight: 519.971 g/mol	logS: -6.07049	SlogP: 5.36757	Reactive groups: 0

Topological Properties
Globularity: 0.0775781	Sterimol/B1: 3.09563	Sterimol/B2: 4.91207	Sterimol/B3: 5.42332
Sterimol/B4: 6.24828	Sterimol/L: 19.5261

Surface and Volume Properties
Accessible surface: 702.193	Positive charged surface: 329.401	Negative charged surface: 372.792	Volume: 409
Hydrophobic surface: 519.867	Hydrophilic surface: 182.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.