MMsINC Database Search


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

MMsINC code: MMs02964931

Type: Neutral
Formula: C₁₉H₁₈N₄OS

SMILES:

S=C1N=C(NCc2ccc(cc2)C(=O)NCC=C)c2c(N1)cccc2

InChI:

InChI=1/C19H18N4OS/c1-2-11-20-18(24)14-9-7-13(8-10-14)12-21-17-15-5-3-4-6-16(15)22-19(25)23-17/h2-10H,1,11-12H2,(H,20,24)(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2194 kcal/mol

Physical Properties
Molecular Weight: 350.446 g/mol	logS: -5.67789	SlogP: 3.1156	Reactive groups: 0

Topological Properties
Globularity: 0.0474165	Sterimol/B1: 2.64234	Sterimol/B2: 3.37724	Sterimol/B3: 5.17913
Sterimol/B4: 7.60676	Sterimol/L: 18.8711

Surface and Volume Properties
Accessible surface: 640.247	Positive charged surface: 344.46	Negative charged surface: 295.787	Volume: 334.875
Hydrophobic surface: 404.091	Hydrophilic surface: 236.156

Pharmacophoric Properties
Hydrogen bond donors: 3	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.