MMsINC Database Search


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

MMsINC code: MMs00346062

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C18H26N2O5S/c1-14-12-16(26(22,23)20-8-10-24-11-9-20)6-7-17(14)25-13-18(21)19-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2057 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -2.92926	SlogP: 1.45352	Reactive groups: 0

Topological Properties
Globularity: 0.0464796	Sterimol/B1: 2.16392	Sterimol/B2: 3.54209	Sterimol/B3: 4.43651
Sterimol/B4: 8.13093	Sterimol/L: 19.6162

Surface and Volume Properties
Accessible surface: 659.64	Positive charged surface: 473.899	Negative charged surface: 185.741	Volume: 351.75
Hydrophobic surface: 545.107	Hydrophilic surface: 114.533

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.