MMsINC Database Search


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

MMsINC code: MMs01304486

Type: Neutral
Formula: C₁₃H₈Cl₂FNO₄S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1837 kcal/mol

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

Topological Properties
Globularity: 0.295008	Sterimol/B1: 3.38064	Sterimol/B2: 4.95144	Sterimol/B3: 5.28556
Sterimol/B4: 5.4921	Sterimol/L: 11.5222

Surface and Volume Properties
Accessible surface: 497.187	Positive charged surface: 190.721	Negative charged surface: 306.466	Volume: 268.5
Hydrophobic surface: 337.47	Hydrophilic surface: 159.717

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

MMs01304487
ENAMINE-ZINC03201446