MMsINC Database Search


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

MMsINC code: MMs00242757

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

InChI=1/C19H19N3OS/c1-13-5-6-14(2)17(10-13)22-18-8-7-15(11-20-18)19(23)21-12-16-4-3-9-24-16/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3186 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.41341	SlogP: 4.69994	Reactive groups: 0

Topological Properties
Globularity: 0.0404656	Sterimol/B1: 2.26114	Sterimol/B2: 2.54543	Sterimol/B3: 4.5044
Sterimol/B4: 8.9317	Sterimol/L: 16.3388

Surface and Volume Properties
Accessible surface: 620.419	Positive charged surface: 356.183	Negative charged surface: 264.236	Volume: 326.875
Hydrophobic surface: 555.726	Hydrophilic surface: 64.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.