MMsINC Database Search


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

MMsINC code: MMs01314404

Type: Neutral
Formula: C₁₃H₉ClFNO₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1ccc(F)cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3933 kcal/mol

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

Topological Properties
Globularity: 0.267874	Sterimol/B1: 3.00966	Sterimol/B2: 5.00256	Sterimol/B3: 5.04934
Sterimol/B4: 5.55434	Sterimol/L: 11.3887

Surface and Volume Properties
Accessible surface: 482.385	Positive charged surface: 205.857	Negative charged surface: 276.528	Volume: 256.25
Hydrophobic surface: 313.137	Hydrophilic surface: 169.248

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

MMs01314405
ENAMINE-ZINC03222764