MMsINC Database Search


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MMsINC code: MMs01983644

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.746 kcal/mol

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

Topological Properties
Globularity: 0.172323	Sterimol/B1: 3.22112	Sterimol/B2: 3.41142	Sterimol/B3: 4.96253
Sterimol/B4: 5.94374	Sterimol/L: 12.0612

Surface and Volume Properties
Accessible surface: 479.597	Positive charged surface: 140.941	Negative charged surface: 338.656	Volume: 258
Hydrophobic surface: 357.851	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

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Ions/Tautomers related molecules: no related molecules available.