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MMsINC code: MMs00183365

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H19ClN2O5S/c1-3-21(4-2)27(25,26)16-11-13(7-10-15(16)19)17(22)20-14-8-5-12(6-9-14)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0439 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.62654	SlogP: 3.321	Reactive groups: 0

Topological Properties
Globularity: 0.0323934	Sterimol/B1: 2.33118	Sterimol/B2: 4.04083	Sterimol/B3: 5.64677
Sterimol/B4: 6.40916	Sterimol/L: 18.9755

Surface and Volume Properties
Accessible surface: 621.604	Positive charged surface: 331.892	Negative charged surface: 289.712	Volume: 350.875
Hydrophobic surface: 397.579	Hydrophilic surface: 224.025

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00183366
ASINEX-ZINC00826764