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MMsINC code: MMs00235634

Type: Neutral
Formula: C₁₉H₂₀ClN₄S+

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C1CCN(CC1)C(=S)Nc1ccccc1

InChI:

InChI=1/C19H19ClN4S/c20-14-6-7-16-17(12-14)23-18(22-16)13-8-10-24(11-9-13)19(25)21-15-4-2-1-3-5-15/h1-7,12-13H,8-11H2,(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)=40.6295 kcal/mol

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

Topological Properties
Globularity: 0.0772865	Sterimol/B1: 2.35972	Sterimol/B2: 3.18578	Sterimol/B3: 4.83718
Sterimol/B4: 7.49597	Sterimol/L: 18.9319

Surface and Volume Properties
Accessible surface: 623.456	Positive charged surface: 344.578	Negative charged surface: 278.878	Volume: 347.875
Hydrophobic surface: 484.204	Hydrophilic surface: 139.252

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

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Ions/Tautomers related molecules

MMs00235635
ASINEX-ZINC01326969