MMsINC Database Search


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

MMsINC code: MMs01609667

Type: Neutral
Formula: C₁₉H₁₇N₅OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nnnn1-c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17N5OS/c1-12-7-8-14(9-13(12)2)24-19(21-22-23-24)26-11-18(25)16-10-20-17-6-4-3-5-15(16)17/h3-10,20H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.806 kcal/mol

Physical Properties
Molecular Weight: 363.445 g/mol	logS: -6.01346	SlogP: 3.73544	Reactive groups: 0

Topological Properties
Globularity: 0.0158586	Sterimol/B1: 2.63562	Sterimol/B2: 2.77883	Sterimol/B3: 3.79915
Sterimol/B4: 8.1756	Sterimol/L: 19.0537

Surface and Volume Properties
Accessible surface: 624.646	Positive charged surface: 301.361	Negative charged surface: 283.195	Volume: 337.25
Hydrophobic surface: 479.972	Hydrophilic surface: 144.674

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.