MMsINC Database Search


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MMsINC code: MMs01527168

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1264 kcal/mol

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

Topological Properties
Globularity: 0.239314	Sterimol/B1: 3.46308	Sterimol/B2: 3.56394	Sterimol/B3: 4.6478
Sterimol/B4: 6.36037	Sterimol/L: 12.5263

Surface and Volume Properties
Accessible surface: 473.859	Positive charged surface: 181.056	Negative charged surface: 292.802	Volume: 246.125
Hydrophobic surface: 320.969	Hydrophilic surface: 152.89

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.