MMsINC Database Search


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

MMsINC code: MMs02969357

Type: Neutral
Formula: C₁₈H₁₄N₄OS

SMILES:

S=C1n2c(nc3c2cccc3)-c2c(N1)cc(cc2)C(=O)NCC=C

InChI:

InChI=1/C18H14N4OS/c1-2-9-19-17(23)11-7-8-12-14(10-11)21-18(24)22-15-6-4-3-5-13(15)20-16(12)22/h2-8,10H,1,9H2,(H,19,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1134 kcal/mol

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -6.66846	SlogP: 3.1776	Reactive groups: 0

Topological Properties
Globularity: 0.00699309	Sterimol/B1: 2.26826	Sterimol/B2: 3.20906	Sterimol/B3: 3.51491
Sterimol/B4: 6.68743	Sterimol/L: 18.7763

Surface and Volume Properties
Accessible surface: 571.54	Positive charged surface: 296.384	Negative charged surface: 275.156	Volume: 306.875
Hydrophobic surface: 357.224	Hydrophilic surface: 214.316

Pharmacophoric Properties
Hydrogen bond donors: 2	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.