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MMsINC code: MMs02117673

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2N=C1SC(C)C

InChI:

InChI=1/C20H22ClN3O2S/c1-12(2)27-20-23-16-10-18(26-4)17(25-3)9-14(16)19(22)24(20)11-13-7-5-6-8-15(13)21/h5-10,12,22H,11H2,1-4H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1454 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -6.59143	SlogP: 5.59387	Reactive groups: 0

Topological Properties
Globularity: 0.234018	Sterimol/B1: 2.51872	Sterimol/B2: 3.47275	Sterimol/B3: 6.02606
Sterimol/B4: 9.36573	Sterimol/L: 14.3343

Surface and Volume Properties
Accessible surface: 629.92	Positive charged surface: 423.968	Negative charged surface: 205.951	Volume: 372.375
Hydrophobic surface: 506.775	Hydrophilic surface: 123.145

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

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Ions/Tautomers related molecules: no related molecules available.