MMsINC Database Search


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

MMsINC code: MMs00779463

Type: Neutral
Formula: C₁₆H₁₃N₃OS₂

SMILES:

s1cc(nc1SCC(=O)Nc1ncccc1)-c1ccccc1

InChI:

InChI=1/C16H13N3OS2/c20-15(19-14-8-4-5-9-17-14)11-22-16-18-13(10-21-16)12-6-2-1-3-7-12/h1-10H,11H2,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.221 kcal/mol

Physical Properties
Molecular Weight: 327.432 g/mol	logS: -5.32238	SlogP: 3.9359	Reactive groups: 0

Topological Properties
Globularity: 0.00173729	Sterimol/B1: 2.24501	Sterimol/B2: 2.50473	Sterimol/B3: 3.48186
Sterimol/B4: 4.86744	Sterimol/L: 20.2025

Surface and Volume Properties
Accessible surface: 576.306	Positive charged surface: 305.489	Negative charged surface: 270.818	Volume: 297.625
Hydrophobic surface: 460.099	Hydrophilic surface: 116.207

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.