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MMsINC code: MMs03036292

Type: Ionized
Formula: C₂₀H₂₇ClN₃OS+

SMILES:

Clc1cc(NC(=S)N(Cc2occc2)CC[NH+]2CCCCC2)ccc1C

InChI:

InChI=1/C20H26ClN3OS/c1-16-7-8-17(14-19(16)21)22-20(26)24(15-18-6-5-13-25-18)12-11-23-9-3-2-4-10-23/h5-8,13-14H,2-4,9-12,15H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0946 kcal/mol

Physical Properties
Molecular Weight: 392.975 g/mol	logS: -5.81766	SlogP: 3.77562	Reactive groups: 0

Topological Properties
Globularity: 0.0512268	Sterimol/B1: 2.55606	Sterimol/B2: 3.46053	Sterimol/B3: 4.02463
Sterimol/B4: 10.2955	Sterimol/L: 18.1338

Surface and Volume Properties
Accessible surface: 670.56	Positive charged surface: 406.118	Negative charged surface: 264.442	Volume: 388.25
Hydrophobic surface: 595.814	Hydrophilic surface: 74.746

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

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Parent related molecule:

MMs03036291
PUBCHEM-ZINC03662332