MMsINC Database Search


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

MMsINC code: MMs00408579

Type: Neutral
Formula: C₁₈H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C18H22N2O6S/c1-14-11-16(27(22,23)20-6-9-24-10-7-20)4-5-17(14)26-13-18(21)19-12-15-3-2-8-25-15/h2-5,8,11H,6-7,9-10,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7451 kcal/mol

Physical Properties
Molecular Weight: 394.448 g/mol	logS: -3.49281	SlogP: 1.57052	Reactive groups: 0

Topological Properties
Globularity: 0.0376372	Sterimol/B1: 2.15967	Sterimol/B2: 3.32484	Sterimol/B3: 4.55459
Sterimol/B4: 8.48271	Sterimol/L: 19.9446

Surface and Volume Properties
Accessible surface: 667.504	Positive charged surface: 425.618	Negative charged surface: 241.886	Volume: 351.5
Hydrophobic surface: 526.072	Hydrophilic surface: 141.432

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.