MMsINC Database Search


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

MMsINC code: MMs01522970

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H22N2O4S/c22-19(20-10-9-16-5-2-1-3-6-16)17-7-4-8-18(15-17)26(23,24)21-11-13-25-14-12-21/h1-8,15H,9-14H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8784 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.56542	SlogP: 1.67997	Reactive groups: 0

Topological Properties
Globularity: 0.0396118	Sterimol/B1: 3.62287	Sterimol/B2: 3.70882	Sterimol/B3: 4.19103
Sterimol/B4: 6.72448	Sterimol/L: 19.7491

Surface and Volume Properties
Accessible surface: 642.829	Positive charged surface: 402.374	Negative charged surface: 240.455	Volume: 345.875
Hydrophobic surface: 531.723	Hydrophilic surface: 111.106

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.