MMsINC Database Search


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

MMsINC code: MMs01118396

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1cc(OCC)ccc1)cccc2

InChI:

InChI=1/C22H18N2O2S/c1-2-26-16-9-7-8-15(14-16)21(25)23-18-11-4-3-10-17(18)22-24-19-12-5-6-13-20(19)27-22/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.947 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.10323	SlogP: 5.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0299694	Sterimol/B1: 2.56113	Sterimol/B2: 4.57412	Sterimol/B3: 6.22569
Sterimol/B4: 7.64872	Sterimol/L: 17.9468

Surface and Volume Properties
Accessible surface: 648.507	Positive charged surface: 372.653	Negative charged surface: 275.853	Volume: 354.875
Hydrophobic surface: 562.776	Hydrophilic surface: 85.731

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.