MMsINC Database Search


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

MMsINC code: MMs01524616

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O5S/c1-25-17-7-5-15(6-8-17)14-20-19(22)16-3-2-4-18(13-16)27(23,24)21-9-11-26-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6514 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.55433	SlogP: 1.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0619703	Sterimol/B1: 2.05162	Sterimol/B2: 4.18175	Sterimol/B3: 4.95806
Sterimol/B4: 5.67629	Sterimol/L: 20.0879

Surface and Volume Properties
Accessible surface: 656.404	Positive charged surface: 436.662	Negative charged surface: 219.742	Volume: 355.25
Hydrophobic surface: 531.934	Hydrophilic surface: 124.47

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.