MMsINC Database Search


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

MMsINC code: MMs02773901

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(C)C)c1cc(ccc1OC)C)C

InChI:

InChI=1/C20H26N2O4S/c1-14(2)16-8-6-7-9-17(16)21-20(23)13-22(27(5,24)25)18-12-15(3)10-11-19(18)26-4/h6-12,14H,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.736 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.01008	SlogP: 3.53172	Reactive groups: 0

Topological Properties
Globularity: 0.134439	Sterimol/B1: 2.49968	Sterimol/B2: 5.12992	Sterimol/B3: 5.64166
Sterimol/B4: 6.87878	Sterimol/L: 15.7297

Surface and Volume Properties
Accessible surface: 647.55	Positive charged surface: 408.531	Negative charged surface: 239.019	Volume: 374.5
Hydrophobic surface: 533.484	Hydrophilic surface: 114.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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.