MMsINC Database Search


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MMsINC code: MMs01893420

Type: Neutral
Formula: C₁₂H₇Cl₃N₂O₄S

SMILES:

Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C12H7Cl3N2O4S/c13-9-3-1-7(5-11(9)15)16-22(20,21)12-6-8(17(18)19)2-4-10(12)14/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.182 kcal/mol

Physical Properties
Molecular Weight: 381.623 g/mol	logS: -6.03982	SlogP: 4.3558	Reactive groups: 0

Topological Properties
Globularity: 0.30426	Sterimol/B1: 3.06345	Sterimol/B2: 4.42758	Sterimol/B3: 5.53408
Sterimol/B4: 5.74866	Sterimol/L: 11.9603

Surface and Volume Properties
Accessible surface: 510.101	Positive charged surface: 134.21	Negative charged surface: 375.891	Volume: 274.75
Hydrophobic surface: 356.517	Hydrophilic surface: 153.584

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.