MMsINC Database Search


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

MMsINC code: MMs02525962

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc(ccc1F)C(O)=O

InChI:

InChI=1/C13H9ClFNO4S/c14-9-3-1-2-4-11(9)16-21(19,20)12-7-8(13(17)18)5-6-10(12)15/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1158 kcal/mol

Physical Properties
Molecular Weight: 329.735 g/mol	logS: -4.04539	SlogP: 2.9781	Reactive groups: 0

Topological Properties
Globularity: 0.104752	Sterimol/B1: 2.76072	Sterimol/B2: 3.78325	Sterimol/B3: 5.25892
Sterimol/B4: 5.371	Sterimol/L: 13.8547

Surface and Volume Properties
Accessible surface: 472.44	Positive charged surface: 215.429	Negative charged surface: 257.01	Volume: 254.375
Hydrophobic surface: 296.083	Hydrophilic surface: 176.357

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02525963
NIH-ZINC03855808