MMsINC Database Search


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

MMsINC code: MMs01610644

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

s1c2c(nc1/C(=C/c1ccc(OCCCCCC)cc1)/C#N)cccc2

InChI:

InChI=1/C22H22N2OS/c1-2-3-4-7-14-25-19-12-10-17(11-13-19)15-18(16-23)22-24-20-8-5-6-9-21(20)26-22/h5-6,8-13,15H,2-4,7,14H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.298 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -6.66107	SlogP: 6.31958	Reactive groups: 0

Topological Properties
Globularity: 0.00963267	Sterimol/B1: 2.62709	Sterimol/B2: 3.28623	Sterimol/B3: 3.4268
Sterimol/B4: 6.35627	Sterimol/L: 23.7379

Surface and Volume Properties
Accessible surface: 682.606	Positive charged surface: 413.114	Negative charged surface: 269.492	Volume: 364.75
Hydrophobic surface: 570.739	Hydrophilic surface: 111.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.