MMsINC Database Search


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

MMsINC code: MMs00168280

Type: Neutral
Formula: C₁₉H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C19H20N2O6S/c1-13-5-6-14(12-17(13)28(25,26)21-7-9-27-10-8-21)18(22)20-16-4-2-3-15(11-16)19(23)24/h2-6,11-12H,7-10H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.411 kcal/mol

Physical Properties
Molecular Weight: 404.443 g/mol	logS: -3.68978	SlogP: 1.96642	Reactive groups: 0

Topological Properties
Globularity: 0.0556777	Sterimol/B1: 2.90496	Sterimol/B2: 3.31124	Sterimol/B3: 4.76508
Sterimol/B4: 6.76439	Sterimol/L: 18.4762

Surface and Volume Properties
Accessible surface: 633.291	Positive charged surface: 377.72	Negative charged surface: 255.571	Volume: 351.125
Hydrophobic surface: 433.729	Hydrophilic surface: 199.562

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00168281
ASINEX-ZINC00797233