MMsINC Database Search


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

MMsINC code: MMs03314336

Type: Neutral
Formula: C₁₂H₇Cl₃N₂O₄S

SMILES:

Clc1cc(Cl)c(Cl)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H7Cl3N2O4S/c13-7-5-9(15)10(6-8(7)14)16-22(20,21)12-4-2-1-3-11(12)17(18)19/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2021 kcal/mol

Physical Properties
Molecular Weight: 381.623 g/mol	logS: -6.03982	SlogP: 4.3558	Reactive groups: 0

Topological Properties
Globularity: 0.173037	Sterimol/B1: 3.2448	Sterimol/B2: 3.99239	Sterimol/B3: 4.94975
Sterimol/B4: 5.95831	Sterimol/L: 12.0665

Surface and Volume Properties
Accessible surface: 490.108	Positive charged surface: 129.233	Negative charged surface: 360.874	Volume: 272
Hydrophobic surface: 368.361	Hydrophilic surface: 121.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.