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MMsINC code: MMs02289285

Type: Ionized
Formula: C₂₀H₂₀Cl₂NO₂S+

SMILES:

Clc1ccc(OCc2sc3c(cc(Cl)cc3)c2C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C20H19Cl2NO2S/c21-14-1-4-16(5-2-14)25-13-20-18(12-23-7-9-24-10-8-23)17-11-15(22)3-6-19(17)26-20/h1-6,11H,7-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3826 kcal/mol

Physical Properties
Molecular Weight: 409.357 g/mol	logS: -6.46363	SlogP: 4.735	Reactive groups: 0

Topological Properties
Globularity: 0.116156	Sterimol/B1: 3.05766	Sterimol/B2: 3.06714	Sterimol/B3: 4.34662
Sterimol/B4: 7.50285	Sterimol/L: 17.8409

Surface and Volume Properties
Accessible surface: 615.882	Positive charged surface: 315.073	Negative charged surface: 297.934	Volume: 367.625
Hydrophobic surface: 579.156	Hydrophilic surface: 36.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02289284
NCID-ZINC01649223