MMsINC Database Search


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

MMsINC code: MMs02782241

Type: Neutral
Formula: C₂₂H₂₂N₂OS

SMILES:

S1c2c(N(c3c1cccc3)CC(O)CNc1ccccc1C)cccc2

InChI:

InChI=1/C22H22N2OS/c1-16-8-2-3-9-18(16)23-14-17(25)15-24-19-10-4-6-12-21(19)26-22-13-7-5-11-20(22)24/h2-13,17,23,25H,14-15H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.198 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -5.28893	SlogP: 5.07072	Reactive groups: 0

Topological Properties
Globularity: 0.128097	Sterimol/B1: 2.09935	Sterimol/B2: 5.93329	Sterimol/B3: 6.36905
Sterimol/B4: 6.63949	Sterimol/L: 15.9975

Surface and Volume Properties
Accessible surface: 628.232	Positive charged surface: 353.417	Negative charged surface: 274.816	Volume: 359
Hydrophobic surface: 553.02	Hydrophilic surface: 75.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.