MMsINC Database Search


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

MMsINC code: MMs01684115

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1cc(c2c1nc(nc2NCCOC)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C20H18N4OS/c1-25-12-11-22-19-17-15(14-7-3-2-4-8-14)13-26-20(17)24-18(23-19)16-9-5-6-10-21-16/h2-10,13H,11-12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4177 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.62573	SlogP: 4.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0452152	Sterimol/B1: 2.47282	Sterimol/B2: 2.5532	Sterimol/B3: 4.53267
Sterimol/B4: 9.53891	Sterimol/L: 16.3068

Surface and Volume Properties
Accessible surface: 598.768	Positive charged surface: 394.762	Negative charged surface: 200.003	Volume: 341.125
Hydrophobic surface: 533.283	Hydrophilic surface: 65.485

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.