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MMsINC code: MMs01397047

Type: Neutral
Formula: C₁₉H₂₅ClN₃O₃S+

SMILES:

Clc1ccc(OCCN(C)c2[nH+]cc(S(=O)(=O)N3CCCCC3)cc2)cc1

InChI:

InChI=1/C19H24ClN3O3S/c1-22(13-14-26-17-7-5-16(20)6-8-17)19-10-9-18(15-21-19)27(24,25)23-11-3-2-4-12-23/h5-10,15H,2-4,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2158 kcal/mol

Physical Properties
Molecular Weight: 410.946 g/mol	logS: -3.58774	SlogP: 2.8439	Reactive groups: 0

Topological Properties
Globularity: 0.0900084	Sterimol/B1: 2.09949	Sterimol/B2: 4.45948	Sterimol/B3: 4.57894
Sterimol/B4: 8.97046	Sterimol/L: 17.7435

Surface and Volume Properties
Accessible surface: 658.528	Positive charged surface: 432.345	Negative charged surface: 226.183	Volume: 377.75
Hydrophobic surface: 559.241	Hydrophilic surface: 99.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01397048
ENAMINE-ZINC03363196