MMsINC Database Search


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

MMsINC code: MMs01296766

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

s1c(ccc1C(=O)NC(C)c1ccccc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C22H22N2O2S/c1-15(17-9-5-3-6-10-17)23-21(25)19-13-14-20(27-19)22(26)24-16(2)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,23,25)(H,24,26)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0164 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -5.82695	SlogP: 4.9211	Reactive groups: 0

Topological Properties
Globularity: 0.0467974	Sterimol/B1: 2.28073	Sterimol/B2: 4.49095	Sterimol/B3: 4.76841
Sterimol/B4: 7.20231	Sterimol/L: 17.0074

Surface and Volume Properties
Accessible surface: 685.945	Positive charged surface: 353.724	Negative charged surface: 332.221	Volume: 370
Hydrophobic surface: 576.958	Hydrophilic surface: 108.987

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

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.