MMsINC Database Search


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

MMsINC code: MMs00216189

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H20N2O5S/c1-14(22)16-3-2-4-17(13-16)20-19(23)15-5-7-18(8-6-15)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)=96.5241 kcal/mol

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

Topological Properties
Globularity: 0.0297845	Sterimol/B1: 2.85094	Sterimol/B2: 3.40102	Sterimol/B3: 4.38966
Sterimol/B4: 5.85984	Sterimol/L: 19.1626

Surface and Volume Properties
Accessible surface: 632.759	Positive charged surface: 381.741	Negative charged surface: 251.018	Volume: 347.75
Hydrophobic surface: 485.81	Hydrophilic surface: 146.949

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.