MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00681596

Type: Ionized
Formula: C₁₉H₂₄ClN₂OS+

SMILES:

Clc1ccccc1CNC(=O)C1CC[NH+](CC1)Cc1sccc1C

InChI:

InChI=1/C19H23ClN2OS/c1-14-8-11-24-18(14)13-22-9-6-15(7-10-22)19(23)21-12-16-4-2-3-5-17(16)20/h2-5,8,11,15H,6-7,9-10,12-13H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6319 kcal/mol

Physical Properties
Molecular Weight: 363.933 g/mol	logS: -4.1827	SlogP: 3.35402	Reactive groups: 0

Topological Properties
Globularity: 0.0825131	Sterimol/B1: 2.46757	Sterimol/B2: 2.48528	Sterimol/B3: 5.7874
Sterimol/B4: 6.9857	Sterimol/L: 17.3188

Surface and Volume Properties
Accessible surface: 642.809	Positive charged surface: 373.283	Negative charged surface: 269.526	Volume: 355.625
Hydrophobic surface: 583.582	Hydrophilic surface: 59.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00681595
CHEMBRIDGE-ZINC01179393