MMsINC Database Search


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

MMsINC code: MMs02687473

Type: Neutral
Formula: C₁₂H₈ClF₃N₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cccnc2)cc1C(F)(F)F

InChI:

InChI=1/C12H8ClF3N2O2S/c13-11-4-3-9(6-10(11)12(14,15)16)21(19,20)18-8-2-1-5-17-7-8/h1-7,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5925 kcal/mol

Physical Properties
Molecular Weight: 336.721 g/mol	logS: -3.57942	SlogP: 3.8661	Reactive groups: 0

Topological Properties
Globularity: 0.234414	Sterimol/B1: 2.51018	Sterimol/B2: 3.44934	Sterimol/B3: 5.24279
Sterimol/B4: 6.30179	Sterimol/L: 12.5865

Surface and Volume Properties
Accessible surface: 474.118	Positive charged surface: 187.241	Negative charged surface: 286.877	Volume: 246
Hydrophobic surface: 284.723	Hydrophilic surface: 189.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.