MMsINC Database Search


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

MMsINC code: MMs00250179

Type: Neutral
Formula: C₂₁H₁₈N₄OS

SMILES:

s1nc(c2ncnc(N3CCc4c(C3)cccc4)c12)-c1ccc(OC)cc1

InChI:

InChI=1/C21H18N4OS/c1-26-17-8-6-15(7-9-17)18-19-20(27-24-18)21(23-13-22-19)25-11-10-14-4-2-3-5-16(14)12-25/h2-9,13H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.582 kcal/mol

Physical Properties
Molecular Weight: 374.468 g/mol	logS: -5.44067	SlogP: 4.59097	Reactive groups: 0

Topological Properties
Globularity: 0.0145678	Sterimol/B1: 2.89234	Sterimol/B2: 3.3007	Sterimol/B3: 4.19765
Sterimol/B4: 5.11498	Sterimol/L: 20.4727

Surface and Volume Properties
Accessible surface: 624.056	Positive charged surface: 444.699	Negative charged surface: 179.357	Volume: 348.75
Hydrophobic surface: 529.414	Hydrophilic surface: 94.642

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.