MMsINC Database Search


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

MMsINC code: MMs00098182

Type: Ionized
Formula: C₁₃H₈Cl₂NO₄S-

SMILES:

Clc1cc(C(=O)[O-])c(NS(=O)(=O)c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C13H9Cl2NO4S/c14-8-1-4-10(5-2-8)21(19,20)16-12-6-3-9(15)7-11(12)13(17)18/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2479 kcal/mol

Physical Properties
Molecular Weight: 345.182 g/mol	logS: -4.74515	SlogP: 2.1577	Reactive groups: 0

Topological Properties
Globularity: 0.454817	Sterimol/B1: 4.46903	Sterimol/B2: 4.72262	Sterimol/B3: 4.7679
Sterimol/B4: 5.74432	Sterimol/L: 12.039

Surface and Volume Properties
Accessible surface: 482.303	Positive charged surface: 143.301	Negative charged surface: 339.002	Volume: 266.625
Hydrophobic surface: 344.37	Hydrophilic surface: 137.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00098181
ASINEX-ZINC00244570