MMsINC Database Search


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

MMsINC code: MMs00406689

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S1CC(=O)N(Cc2occc2)C1c1ccc(cc1)C(=O)NC(COC)C

InChI:

InChI=1/C19H22N2O4S/c1-13(11-24-2)20-18(23)14-5-7-15(8-6-14)19-21(17(22)12-26-19)10-16-4-3-9-25-16/h3-9,13,19H,10-12H2,1-2H3,(H,20,23)/t13-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8819 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.58192	SlogP: 3.1804	Reactive groups: 0

Topological Properties
Globularity: 0.138311	Sterimol/B1: 3.39502	Sterimol/B2: 4.68821	Sterimol/B3: 4.83881
Sterimol/B4: 7.40064	Sterimol/L: 16.8302

Surface and Volume Properties
Accessible surface: 646.296	Positive charged surface: 411.204	Negative charged surface: 235.091	Volume: 351.5
Hydrophobic surface: 508.234	Hydrophilic surface: 138.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.