MMsINC Database Search


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

MMsINC code: MMs00168335

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H20N2O5S/c1-14(22)15-5-7-17(8-6-15)20-19(23)16-3-2-4-18(13-16)27(24,25)21-9-11-26-12-10-21/h2-8,13H,9-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.492 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -3.87218	SlogP: 2.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0243347	Sterimol/B1: 3.20861	Sterimol/B2: 4.20227	Sterimol/B3: 4.32178
Sterimol/B4: 6.41583	Sterimol/L: 19.6777

Surface and Volume Properties
Accessible surface: 627.736	Positive charged surface: 377.274	Negative charged surface: 250.462	Volume: 345.125
Hydrophobic surface: 482.15	Hydrophilic surface: 145.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.