MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03935911

Type: Neutral
Formula: C₁₃H₉ClN₂O₈S

SMILES:

Clc1ccc(OS(=O)(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1

InChI:

InChI=1/C13H9ClN2O8S/c14-9-1-3-11(4-2-9)24-25(22,23)7-8-5-10(15(18)19)6-12(13(8)17)16(20)21/h1-6,17H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.717 kcal/mol

Physical Properties
Molecular Weight: 388.74 g/mol	logS: -5.37905	SlogP: 3.0372	Reactive groups: 1

Topological Properties
Globularity: 0.0864482	Sterimol/B1: 2.51298	Sterimol/B2: 3.7596	Sterimol/B3: 5.15115
Sterimol/B4: 6.19391	Sterimol/L: 16.0496

Surface and Volume Properties
Accessible surface: 536.091	Positive charged surface: 169.337	Negative charged surface: 366.754	Volume: 282.375
Hydrophobic surface: 292.355	Hydrophilic surface: 243.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.