MMsINC Database Search


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

MMsINC code: MMs00428080

Type: Neutral
Formula: C₁₆H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C16H26N2O4S/c1-4-17-9-11-18(12-10-17)23(19,20)14-7-8-15(21-5-2)16(13-14)22-6-3/h7-8,13H,4-6,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.204 kcal/mol

Physical Properties
Molecular Weight: 342.46 g/mol	logS: -2.42756	SlogP: 1.8102	Reactive groups: 0

Topological Properties
Globularity: 0.207099	Sterimol/B1: 2.49458	Sterimol/B2: 3.94331	Sterimol/B3: 7.473
Sterimol/B4: 7.66245	Sterimol/L: 15.1883

Surface and Volume Properties
Accessible surface: 608.737	Positive charged surface: 448.09	Negative charged surface: 160.647	Volume: 329
Hydrophobic surface: 468.018	Hydrophilic surface: 140.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00428081
ASINEX-ZINC04999121