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MMsINC code: MMs01284726

Type: Ionized
Formula: C₁₈H₂₁Cl₂N₂O₂S+

SMILES:

Clc1cc(ccc1Cl)CC(=O)NCC([NH+]1CCOCC1)c1sccc1

InChI:

InChI=1/C18H20Cl2N2O2S/c19-14-4-3-13(10-15(14)20)11-18(23)21-12-16(17-2-1-9-25-17)22-5-7-24-8-6-22/h1-4,9-10,16H,5-8,11-12H2,(H,21,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2192 kcal/mol

Physical Properties
Molecular Weight: 400.35 g/mol	logS: -4.80061	SlogP: 2.46547	Reactive groups: 0

Topological Properties
Globularity: 0.131368	Sterimol/B1: 2.31161	Sterimol/B2: 4.00322	Sterimol/B3: 4.37293
Sterimol/B4: 8.7733	Sterimol/L: 15.9008

Surface and Volume Properties
Accessible surface: 637.983	Positive charged surface: 345.708	Negative charged surface: 292.275	Volume: 363.125
Hydrophobic surface: 581.887	Hydrophilic surface: 56.096

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

MMs01284725
ENAMINE-ZINC02665071