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MMsINC code: MMs01700023

Type: Neutral
Formula: C₁₂H₉ClN₂O₅S

SMILES:

Clc1cnccc1NS(=O)(=O)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C12H9ClN2O5S/c13-9-6-14-4-3-10(9)15-21(19,20)7-1-2-11(16)8(5-7)12(17)18/h1-6,16H,(H,14,15)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2335 kcal/mol

Physical Properties
Molecular Weight: 328.732 g/mol	logS: -2.13032	SlogP: 1.9396	Reactive groups: 0

Topological Properties
Globularity: 0.225712	Sterimol/B1: 2.8977	Sterimol/B2: 4.37605	Sterimol/B3: 4.39973
Sterimol/B4: 7.22621	Sterimol/L: 11.6091

Surface and Volume Properties
Accessible surface: 477.285	Positive charged surface: 246.692	Negative charged surface: 230.593	Volume: 251.625
Hydrophobic surface: 258.804	Hydrophilic surface: 218.481

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01700024
ENAMINE-ZINC06800754