MMsINC Database Search


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

MMsINC code: MMs01496732

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C22H22N2O4S/c1-16-8-9-18(22(25)23-15-17-6-4-3-5-7-17)14-21(16)29(26,27)24-19-10-12-20(28-2)13-11-19/h3-14,24H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0048 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.1716	SlogP: 4.00082	Reactive groups: 0

Topological Properties
Globularity: 0.0989827	Sterimol/B1: 2.50623	Sterimol/B2: 3.18766	Sterimol/B3: 5.44794
Sterimol/B4: 10.8205	Sterimol/L: 16.2263

Surface and Volume Properties
Accessible surface: 677.436	Positive charged surface: 400.592	Negative charged surface: 276.844	Volume: 380.5
Hydrophobic surface: 548.172	Hydrophilic surface: 129.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.