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MMsINC code: MMs03891626

Type: Neutral
Formula: C₂₂H₂₈N₄O₂S

SMILES:

s1cc(nc1-c1ccc(nc1)C)-c1n(CCCC)c(C)c(c1)C(=O)NCCOC

InChI:

InChI=1/C22H28N4O2S/c1-5-6-10-26-16(3)18(21(27)23-9-11-28-4)12-20(26)19-14-29-22(25-19)17-8-7-15(2)24-13-17/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0713 kcal/mol

Physical Properties
Molecular Weight: 412.558 g/mol	logS: -4.34299	SlogP: 4.73314	Reactive groups: 0

Topological Properties
Globularity: 0.0592846	Sterimol/B1: 2.24483	Sterimol/B2: 2.54208	Sterimol/B3: 5.20862
Sterimol/B4: 14.4148	Sterimol/L: 16.6641

Surface and Volume Properties
Accessible surface: 742.722	Positive charged surface: 516.183	Negative charged surface: 226.539	Volume: 409.75
Hydrophobic surface: 637.308	Hydrophilic surface: 105.414

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.