MMsINC Database Search


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

MMsINC code: MMs01627861

Type: Neutral
Formula: C₂₂H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1ccc(OC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H28N2O4S/c1-17-4-10-21(16-18(17)2)29(26,27)24-14-12-23(13-15-24)22(25)11-7-19-5-8-20(28-3)9-6-19/h4-6,8-10,16H,7,11-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7073 kcal/mol

Physical Properties
Molecular Weight: 416.542 g/mol	logS: -4.22337	SlogP: 2.77771	Reactive groups: 0

Topological Properties
Globularity: 0.0559903	Sterimol/B1: 2.47845	Sterimol/B2: 3.17543	Sterimol/B3: 5.47229
Sterimol/B4: 7.84348	Sterimol/L: 20.9959

Surface and Volume Properties
Accessible surface: 712.63	Positive charged surface: 471.791	Negative charged surface: 240.839	Volume: 398.125
Hydrophobic surface: 618.356	Hydrophilic surface: 94.274

Pharmacophoric Properties
Hydrogen bond donors: 0	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.