MMsINC Database Search


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

MMsINC code: MMs00235683

Type: Neutral
Formula: C₁₉H₂₀ClN₄S+

SMILES:

Clc1ccc(NC(=S)N2CCC(CC2)c2[nH+]c3c([nH]2)cccc3)cc1

InChI:

InChI=1/C19H19ClN4S/c20-14-5-7-15(8-6-14)21-19(25)24-11-9-13(10-12-24)18-22-16-3-1-2-4-17(16)23-18/h1-8,13H,9-12H2,(H,21,25)(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8409 kcal/mol

Physical Properties
Molecular Weight: 371.916 g/mol	logS: -5.99351	SlogP: 4.2118	Reactive groups: 0

Topological Properties
Globularity: 0.0767444	Sterimol/B1: 2.74387	Sterimol/B2: 5.28351	Sterimol/B3: 5.34757
Sterimol/B4: 5.3951	Sterimol/L: 18.7212

Surface and Volume Properties
Accessible surface: 618.372	Positive charged surface: 346.088	Negative charged surface: 272.285	Volume: 348.25
Hydrophobic surface: 483.215	Hydrophilic surface: 135.157

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00235684
ASINEX-ZINC01327052