MMsINC Database Search


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

MMsINC code: MMs01627509

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C19H22N2O4S/c1-25-17-9-7-16(8-10-17)15-19(22)20-11-13-21(14-12-20)26(23,24)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4862 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.39361	SlogP: 1.77077	Reactive groups: 0

Topological Properties
Globularity: 0.0664785	Sterimol/B1: 2.67125	Sterimol/B2: 3.51934	Sterimol/B3: 4.18177
Sterimol/B4: 6.30173	Sterimol/L: 18.9897

Surface and Volume Properties
Accessible surface: 632.07	Positive charged surface: 410.187	Negative charged surface: 221.883	Volume: 347.875
Hydrophobic surface: 542.061	Hydrophilic surface: 90.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.