MMsINC Database Search


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MMsINC code: MMs01494519

Type: Neutral
Formula: C₁₂H₇ClF₂N₂O₄S

SMILES:

Clc1ccc(NS(=O)(=O)c2c(F)cccc2F)cc1[N+](=O)[O-]

InChI:

InChI=1/C12H7ClF2N2O4S/c13-8-5-4-7(6-11(8)17(18)19)16-22(20,21)12-9(14)2-1-3-10(12)15/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7824 kcal/mol

Physical Properties
Molecular Weight: 348.713 g/mol	logS: -5.1612	SlogP: 3.3272	Reactive groups: 0

Topological Properties
Globularity: 0.277196	Sterimol/B1: 2.44476	Sterimol/B2: 3.49866	Sterimol/B3: 4.79627
Sterimol/B4: 6.57101	Sterimol/L: 12.2826

Surface and Volume Properties
Accessible surface: 472.761	Positive charged surface: 166.728	Negative charged surface: 306.033	Volume: 249.375
Hydrophobic surface: 326.4	Hydrophilic surface: 146.361

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.