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MMsINC code: MMs00306269

Type: Neutral
Formula: C₂₀H₂₀ClN₅OS

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)N2CCCCC2)-c2cccnc2)ccc1

InChI:

InChI=1/C20H20ClN5OS/c21-16-7-4-8-17(12-16)26-19(15-6-5-9-22-13-15)23-24-20(26)28-14-18(27)25-10-2-1-3-11-25/h4-9,12-13H,1-3,10-11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.099 kcal/mol

Physical Properties
Molecular Weight: 413.933 g/mol	logS: -6.30693	SlogP: 4.0873	Reactive groups: 0

Topological Properties
Globularity: 0.0350429	Sterimol/B1: 2.31654	Sterimol/B2: 2.78121	Sterimol/B3: 5.43543
Sterimol/B4: 8.89204	Sterimol/L: 18.3922

Surface and Volume Properties
Accessible surface: 666.399	Positive charged surface: 395.379	Negative charged surface: 271.021	Volume: 374
Hydrophobic surface: 554.578	Hydrophilic surface: 111.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.