MMsINC Database Search


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

MMsINC code: MMs00239799

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1cccc(C)c1C

InChI:

InChI=1/C19H19N3OS/c1-13-6-3-9-17(14(13)2)22-18-16(8-4-10-20-18)19(23)21-12-15-7-5-11-24-15/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)=84.8387 kcal/mol

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

Topological Properties
Globularity: 0.0307814	Sterimol/B1: 2.4549	Sterimol/B2: 3.36725	Sterimol/B3: 3.83078
Sterimol/B4: 8.04553	Sterimol/L: 17.9965

Surface and Volume Properties
Accessible surface: 597.08	Positive charged surface: 346.651	Negative charged surface: 250.43	Volume: 325.75
Hydrophobic surface: 551.725	Hydrophilic surface: 45.355

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.