MMsINC Database Search


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

MMsINC code: MMs01303625

Type: Neutral
Formula: C₁₃H₈Cl₂FNO₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccccc2F)cc1C(O)=O

InChI:

InChI=1/C13H8Cl2FNO4S/c14-8-6-9(15)12(5-7(8)13(18)19)22(20,21)17-11-4-2-1-3-10(11)16/h1-6,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5788 kcal/mol

Physical Properties
Molecular Weight: 364.18 g/mol	logS: -4.77968	SlogP: 3.6315	Reactive groups: 0

Topological Properties
Globularity: 0.165871	Sterimol/B1: 2.65816	Sterimol/B2: 3.49792	Sterimol/B3: 4.90352
Sterimol/B4: 7.26871	Sterimol/L: 13.1182

Surface and Volume Properties
Accessible surface: 496.73	Positive charged surface: 182.037	Negative charged surface: 314.694	Volume: 266.25
Hydrophobic surface: 337.677	Hydrophilic surface: 159.053

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

MMs01303626
ENAMINE-ZINC03198700