MMsINC Database Search


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MMsINC code: MMs01589992

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C12H9ClN2O4S/c13-11-6-1-2-7-12(11)20(18,19)14-9-4-3-5-10(8-9)15(16)17/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.085 kcal/mol

Physical Properties
Molecular Weight: 312.733 g/mol	logS: -4.57124	SlogP: 3.049	Reactive groups: 0

Topological Properties
Globularity: 0.109027	Sterimol/B1: 2.87244	Sterimol/B2: 3.27279	Sterimol/B3: 4.62934
Sterimol/B4: 6.27124	Sterimol/L: 13.4973

Surface and Volume Properties
Accessible surface: 466.622	Positive charged surface: 166.281	Negative charged surface: 300.341	Volume: 245
Hydrophobic surface: 307.456	Hydrophilic surface: 159.166

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.