MMsINC Database Search


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MMsINC code: MMs02586938

Type: Neutral
Formula: C₁₂H₉ClN₂O₄S

SMILES:

Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2723 kcal/mol

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

Topological Properties
Globularity: 0.24755	Sterimol/B1: 2.49918	Sterimol/B2: 3.67174	Sterimol/B3: 5.43347
Sterimol/B4: 6.02781	Sterimol/L: 13.1221

Surface and Volume Properties
Accessible surface: 475.108	Positive charged surface: 166.351	Negative charged surface: 308.757	Volume: 244.75
Hydrophobic surface: 313.676	Hydrophilic surface: 161.432

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.