MMsINC Database Search


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

MMsINC code: MMs03884798

Type: Neutral
Formula: C₁₉H₁₆N₄OS

SMILES:

s1c(ccc1C(=O)Nc1ncccc1)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H16N4OS/c1-2-23-14-8-4-3-7-13(14)21-18(23)15-10-11-16(25-15)19(24)22-17-9-5-6-12-20-17/h3-12H,2H2,1H3,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2499 kcal/mol

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -5.51004	SlogP: 4.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0169178	Sterimol/B1: 2.04239	Sterimol/B2: 2.40378	Sterimol/B3: 3.92896
Sterimol/B4: 7.05596	Sterimol/L: 19.5809

Surface and Volume Properties
Accessible surface: 604.031	Positive charged surface: 353.871	Negative charged surface: 250.16	Volume: 325
Hydrophobic surface: 503.064	Hydrophilic surface: 100.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.