MMsINC Database Search


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

MMsINC code: MMs00513738

Type: Neutral
Formula: C₁₆H₁₈N₄O₅S

SMILES:

s1nc(N2CCOCC2)c(OCC(=O)Nc2cc3OCCOc3cc2)n1

InChI:

InChI=1/C16H18N4O5S/c21-14(17-11-1-2-12-13(9-11)24-8-7-23-12)10-25-16-15(18-26-19-16)20-3-5-22-6-4-20/h1-2,9H,3-8,10H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.948 kcal/mol

Physical Properties
Molecular Weight: 378.409 g/mol	logS: -3.21697	SlogP: 1.1634	Reactive groups: 0

Topological Properties
Globularity: 0.0329764	Sterimol/B1: 2.2193	Sterimol/B2: 4.13069	Sterimol/B3: 4.40488
Sterimol/B4: 6.12342	Sterimol/L: 18.0739

Surface and Volume Properties
Accessible surface: 613.703	Positive charged surface: 489.462	Negative charged surface: 124.24	Volume: 321.625
Hydrophobic surface: 423.202	Hydrophilic surface: 190.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.