MMsINC Database Search


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

MMsINC code: MMs00634247

Type: Neutral
Formula: C₁₆H₁₆N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)N)n1-c1ccc(cc1)C

InChI:

InChI=1/C16H16N4OS2/c1-11-4-6-12(7-5-11)20-15(9-13-3-2-8-22-13)18-19-16(20)23-10-14(17)21/h2-8H,9-10H2,1H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5348 kcal/mol

Physical Properties
Molecular Weight: 344.463 g/mol	logS: -5.51829	SlogP: 2.80539	Reactive groups: 0

Topological Properties
Globularity: 0.144128	Sterimol/B1: 2.37919	Sterimol/B2: 3.36282	Sterimol/B3: 4.34667
Sterimol/B4: 10.5103	Sterimol/L: 14.4529

Surface and Volume Properties
Accessible surface: 583.533	Positive charged surface: 323.27	Negative charged surface: 260.263	Volume: 310.5
Hydrophobic surface: 396.727	Hydrophilic surface: 186.806

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.