MMsINC Database Search


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

MMsINC code: MMs02679052

Type: Neutral
Formula: C₁₆H₂₂N₄S₂

SMILES:

s1c2c(nc1N1CCN(CC1)C(=S)NC(CC)C)cccc2

InChI:

InChI=1/C16H22N4S2/c1-3-12(2)17-15(21)19-8-10-20(11-9-19)16-18-13-6-4-5-7-14(13)22-16/h4-7,12H,3,8-11H2,1-2H3,(H,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.884 kcal/mol

Physical Properties
Molecular Weight: 334.512 g/mol	logS: -4.96555	SlogP: 3.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0617067	Sterimol/B1: 2.42941	Sterimol/B2: 4.07635	Sterimol/B3: 5.02079
Sterimol/B4: 5.54429	Sterimol/L: 17.8308

Surface and Volume Properties
Accessible surface: 583.384	Positive charged surface: 374.73	Negative charged surface: 208.654	Volume: 320.875
Hydrophobic surface: 453.442	Hydrophilic surface: 129.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.