MMsINC Database Search


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

MMsINC code: MMs00234818

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O4S/c1-14-3-6-17(13-15(14)2)20-19(22)16-4-7-18(8-5-16)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)=97.8824 kcal/mol

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

Topological Properties
Globularity: 0.0312242	Sterimol/B1: 3.02646	Sterimol/B2: 3.56032	Sterimol/B3: 4.6945
Sterimol/B4: 4.85347	Sterimol/L: 18.9849

Surface and Volume Properties
Accessible surface: 626.813	Positive charged surface: 390.971	Negative charged surface: 235.842	Volume: 344.875
Hydrophobic surface: 521.341	Hydrophilic surface: 105.472

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.