MMsINC Database Search


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

MMsINC code: MMs00145834

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OCC)=O)c1ccccc1C)C

InChI:

InChI=1/C19H22N2O5S/c1-4-26-19(23)15-10-6-7-11-16(15)20-18(22)13-21(27(3,24)25)17-12-8-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8068 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.16428	SlogP: 2.57642	Reactive groups: 0

Topological Properties
Globularity: 0.128622	Sterimol/B1: 2.50436	Sterimol/B2: 4.78462	Sterimol/B3: 5.10701
Sterimol/B4: 8.58196	Sterimol/L: 15.5098

Surface and Volume Properties
Accessible surface: 636.155	Positive charged surface: 378.365	Negative charged surface: 257.79	Volume: 357.5
Hydrophobic surface: 513.763	Hydrophilic surface: 122.392

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.