MMsINC Database Search


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

MMsINC code: MMs02790729

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C19H22N2O5S/c1-4-21(5-2)27(25,26)17-12-14(11-10-13(17)3)18(22)20-16-9-7-6-8-15(16)19(23)24/h6-12H,4-5H2,1-3H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8658 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.05272	SlogP: 2.97602	Reactive groups: 0

Topological Properties
Globularity: 0.0980431	Sterimol/B1: 2.5634	Sterimol/B2: 3.79583	Sterimol/B3: 5.84231
Sterimol/B4: 7.02947	Sterimol/L: 15.2924

Surface and Volume Properties
Accessible surface: 625.071	Positive charged surface: 366.493	Negative charged surface: 258.578	Volume: 353.875
Hydrophobic surface: 430.153	Hydrophilic surface: 194.918

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02790730
PUBCHEM-ZINC01230686