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MMsINC code: MMs01353389

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂O₂S+

SMILES:

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

InChI:

InChI=1/C17H18Cl2N2O2S/c18-13-4-3-12(10-14(13)19)17(22)20-11-15(16-2-1-9-24-16)21-5-7-23-8-6-21/h1-4,9-10,15H,5-8,11H2,(H,20,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3539 kcal/mol

Physical Properties
Molecular Weight: 386.323 g/mol	logS: -4.73914	SlogP: 2.5366	Reactive groups: 0

Topological Properties
Globularity: 0.111604	Sterimol/B1: 2.39539	Sterimol/B2: 2.78064	Sterimol/B3: 5.06253
Sterimol/B4: 7.2188	Sterimol/L: 17.0431

Surface and Volume Properties
Accessible surface: 598.059	Positive charged surface: 321.8	Negative charged surface: 276.259	Volume: 340.25
Hydrophobic surface: 552.12	Hydrophilic surface: 45.939

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:

MMs01353388
ENAMINE-ZINC03291151