MMsINC Database Search


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

MMsINC code: MMs00219215

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2cc(C)c(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.352 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.50775	SlogP: 2.57664	Reactive groups: 0

Topological Properties
Globularity: 0.0301059	Sterimol/B1: 2.87822	Sterimol/B2: 3.14698	Sterimol/B3: 4.81615
Sterimol/B4: 4.86207	Sterimol/L: 19.2134

Surface and Volume Properties
Accessible surface: 626.993	Positive charged surface: 390.591	Negative charged surface: 236.403	Volume: 346.25
Hydrophobic surface: 524.064	Hydrophilic surface: 102.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.