MMsINC Database Search


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

MMsINC code: MMs01659330

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(NC(=O)c2cc(OC)ccc2)c(OC)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-17-9-7-8-16(14-17)21(24)22-19-15-18(10-11-20(19)28-2)29(25,26)23-12-5-3-4-6-13-23/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.435 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.32511	SlogP: 3.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0442055	Sterimol/B1: 2.36289	Sterimol/B2: 3.53936	Sterimol/B3: 3.97657
Sterimol/B4: 10.4972	Sterimol/L: 18.2288

Surface and Volume Properties
Accessible surface: 682.664	Positive charged surface: 474.603	Negative charged surface: 208.061	Volume: 387.75
Hydrophobic surface: 588.417	Hydrophilic surface: 94.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.