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MMsINC code: MMs00664700

Type: Tautomer
Formula: C₂₀H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)/C(/O)=C/1\C(N(Cc2occc2)C(=O)C\1=O)c1sccc1

InChI:

InChI=1/C20H14ClNO4S/c21-13-7-5-12(6-8-13)18(23)16-17(15-4-2-10-27-15)22(20(25)19(16)24)11-14-3-1-9-26-14/h1-10,17,23H,11H2/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2214 kcal/mol

Physical Properties
Molecular Weight: 399.854 g/mol	logS: -5.92303	SlogP: 4.9783	Reactive groups: 1

Topological Properties
Globularity: 0.111658	Sterimol/B1: 2.39621	Sterimol/B2: 3.96379	Sterimol/B3: 5.35383
Sterimol/B4: 6.753	Sterimol/L: 16.3446

Surface and Volume Properties
Accessible surface: 582.383	Positive charged surface: 287.269	Negative charged surface: 295.114	Volume: 342.375
Hydrophobic surface: 478.97	Hydrophilic surface: 103.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs00664697
CHEMBRIDGE-ZINC01121621