MMsINC Database Search


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

MMsINC code: MMs00282952

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)NC(Nc1ccc(OCC)cc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H22N2O3S/c1-3-27-18-12-10-17(11-13-18)23-21(24-22(26)19-5-4-14-28-19)20(25)16-8-6-15(2)7-9-16/h4-14,21,23H,3H2,1-2H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3658 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.75997	SlogP: 4.50612	Reactive groups: 0

Topological Properties
Globularity: 0.0699571	Sterimol/B1: 2.8039	Sterimol/B2: 4.76679	Sterimol/B3: 5.01243
Sterimol/B4: 7.7387	Sterimol/L: 19.5054

Surface and Volume Properties
Accessible surface: 685.215	Positive charged surface: 378.839	Negative charged surface: 306.376	Volume: 375.5
Hydrophobic surface: 583.745	Hydrophilic surface: 101.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.