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MMsINC code: MMs00215911

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)Nc3ccc(cc3)C)n2CC)ccc1

InChI:

InChI=1/C20H22ClN5OS/c1-3-26-18(12-22-17-6-4-5-15(21)11-17)24-25-20(26)28-13-19(27)23-16-9-7-14(2)8-10-16/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0565 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.42856	SlogP: 5.13552	Reactive groups: 0

Topological Properties
Globularity: 0.0262869	Sterimol/B1: 2.25511	Sterimol/B2: 3.44793	Sterimol/B3: 3.62387
Sterimol/B4: 7.15423	Sterimol/L: 23.4179

Surface and Volume Properties
Accessible surface: 718.502	Positive charged surface: 394.056	Negative charged surface: 324.446	Volume: 386.625
Hydrophobic surface: 563.874	Hydrophilic surface: 154.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.