MMsINC Database Search


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

MMsINC code: MMs01017381

Type: Neutral
Formula: C₁₆H₂₂N₄OS

SMILES:

s1c2c(nc1N1CCC(NC(=O)NCCC)CC1)cccc2

InChI:

InChI=1/C16H22N4OS/c1-2-9-17-15(21)18-12-7-10-20(11-8-12)16-19-13-5-3-4-6-14(13)22-16/h3-6,12H,2,7-11H2,1H3,(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1128 kcal/mol

Physical Properties
Molecular Weight: 318.445 g/mol	logS: -3.69429	SlogP: 2.9743	Reactive groups: 1

Topological Properties
Globularity: 0.0242908	Sterimol/B1: 2.4864	Sterimol/B2: 3.21413	Sterimol/B3: 3.67751
Sterimol/B4: 5.02321	Sterimol/L: 20.9585

Surface and Volume Properties
Accessible surface: 590.463	Positive charged surface: 409.695	Negative charged surface: 180.767	Volume: 310
Hydrophobic surface: 467.877	Hydrophilic surface: 122.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.