MMsINC Database Search


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MMsINC code: MMs02012523

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0638 kcal/mol

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

Topological Properties
Globularity: 0.255526	Sterimol/B1: 3.67159	Sterimol/B2: 3.78989	Sterimol/B3: 5.01857
Sterimol/B4: 6.42368	Sterimol/L: 10.7246

Surface and Volume Properties
Accessible surface: 464.972	Positive charged surface: 168.728	Negative charged surface: 296.245	Volume: 244.375
Hydrophobic surface: 312.206	Hydrophilic surface: 152.766

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.