MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01850528

Type: Neutral
Formula: C₂₀H₂₂N₆OS

SMILES:

S=C(Nc1cc(OC)ccc1)NC(Nc1nc(c2cc(C)c(cc2n1)C)C)=N

InChI:

InChI=1/C20H22N6OS/c1-11-8-16-13(3)22-19(24-17(16)9-12(11)2)25-18(21)26-20(28)23-14-6-5-7-15(10-14)27-4/h5-10H,1-4H3,(H4,21,22,23,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.332 kcal/mol

Physical Properties
Molecular Weight: 394.503 g/mol	logS: -7.57919	SlogP: 3.89693	Reactive groups: 0

Topological Properties
Globularity: 0.0168717	Sterimol/B1: 2.94262	Sterimol/B2: 3.49544	Sterimol/B3: 3.73672
Sterimol/B4: 5.26824	Sterimol/L: 22.0214

Surface and Volume Properties
Accessible surface: 683.09	Positive charged surface: 445.029	Negative charged surface: 232.688	Volume: 370.25
Hydrophobic surface: 497.534	Hydrophilic surface: 185.556

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.