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MMsINC code: MMs01724940

Type: Ionized
Formula: C₁₃H₇Cl₂O₄S-

SMILES:

Clc1c(Cl)c(OCC(=O)[O-])ccc1C(=O)c1sccc1

InChI:

InChI=1/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5882 kcal/mol

Physical Properties
Molecular Weight: 330.167 g/mol	logS: -5.03961	SlogP: 2.4146	Reactive groups: 0

Topological Properties
Globularity: 0.0952457	Sterimol/B1: 3.53662	Sterimol/B2: 3.66046	Sterimol/B3: 4.91785
Sterimol/B4: 5.0687	Sterimol/L: 15.966

Surface and Volume Properties
Accessible surface: 504.419	Positive charged surface: 169.701	Negative charged surface: 334.718	Volume: 258.375
Hydrophobic surface: 374.489	Hydrophilic surface: 129.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01724939
FDA-ZINC00002166