MMsINC Database Search


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

MMsINC code: MMs03314339

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cccc1Cl

InChI:

InChI=1/C12H8Cl2N2O4S/c13-8-4-3-5-9(12(8)14)15-21(19,20)11-7-2-1-6-10(11)16(17)18/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8567 kcal/mol

Physical Properties
Molecular Weight: 347.178 g/mol	logS: -5.30553	SlogP: 3.7024	Reactive groups: 0

Topological Properties
Globularity: 0.168986	Sterimol/B1: 3.00125	Sterimol/B2: 3.14699	Sterimol/B3: 5.00178
Sterimol/B4: 5.86563	Sterimol/L: 13.2029

Surface and Volume Properties
Accessible surface: 475.407	Positive charged surface: 147.699	Negative charged surface: 327.708	Volume: 257.375
Hydrophobic surface: 353.661	Hydrophilic surface: 121.746

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.