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MMsINC code: MMs00235747

Type: Neutral
Formula: C₂₀H₂₂ClN₄S+

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C1CCN(CC1)C(=S)Nc1ccccc1C

InChI:

InChI=1/C20H21ClN4S/c1-13-4-2-3-5-16(13)24-20(26)25-10-8-14(9-11-25)19-22-17-7-6-15(21)12-18(17)23-19/h2-7,12,14H,8-11H2,1H3,(H,22,23)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8619 kcal/mol

Physical Properties
Molecular Weight: 385.943 g/mol	logS: -6.15398	SlogP: 4.52022	Reactive groups: 0

Topological Properties
Globularity: 0.0846712	Sterimol/B1: 2.49906	Sterimol/B2: 2.5571	Sterimol/B3: 6.17384
Sterimol/B4: 6.70128	Sterimol/L: 18.9791

Surface and Volume Properties
Accessible surface: 646.529	Positive charged surface: 364.602	Negative charged surface: 281.927	Volume: 367
Hydrophobic surface: 514.092	Hydrophilic surface: 132.437

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

MMs00235748
ASINEX-ZINC01327176