MMsINC Database Search


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

MMsINC code: MMs00169811

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H26N2O5S/c1-27-18-6-4-17(5-7-18)12-13-22-21(24)16-28-19-8-10-20(11-9-19)29(25,26)23-14-2-3-15-23/h4-11H,2-3,12-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5413 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -3.95352	SlogP: 2.21737	Reactive groups: 0

Topological Properties
Globularity: 0.0318316	Sterimol/B1: 3.01936	Sterimol/B2: 3.41555	Sterimol/B3: 4.42292
Sterimol/B4: 5.54545	Sterimol/L: 23.627

Surface and Volume Properties
Accessible surface: 735.756	Positive charged surface: 492.586	Negative charged surface: 243.17	Volume: 392.625
Hydrophobic surface: 605.029	Hydrophilic surface: 130.727

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.