MMsINC Database Search


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MMsINC code: MMs01527116

Type: Neutral
Formula: C₁₂H₈Cl₂N₂O₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3953 kcal/mol

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

Topological Properties
Globularity: 0.152531	Sterimol/B1: 2.55978	Sterimol/B2: 3.44976	Sterimol/B3: 4.63569
Sterimol/B4: 6.98849	Sterimol/L: 12.7801

Surface and Volume Properties
Accessible surface: 486.522	Positive charged surface: 140.293	Negative charged surface: 346.229	Volume: 259
Hydrophobic surface: 337.138	Hydrophilic surface: 149.384

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.