MMsINC Database Search


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

MMsINC code: MMs00869531

Type: Neutral
Formula: C₂₀H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C20H16N2O5S/c1-2-22-16-10-11-17(13-7-5-8-14(18(13)16)19(22)23)28(26,27)21-15-9-4-3-6-12(15)20(24)25/h3-11,21H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3964 kcal/mol

Physical Properties
Molecular Weight: 396.423 g/mol	logS: -5.43971	SlogP: 3.3189	Reactive groups: 0

Topological Properties
Globularity: 0.264245	Sterimol/B1: 3.19678	Sterimol/B2: 3.46214	Sterimol/B3: 6.32022
Sterimol/B4: 7.72715	Sterimol/L: 12.5952

Surface and Volume Properties
Accessible surface: 573.204	Positive charged surface: 315.608	Negative charged surface: 251.208	Volume: 339.375
Hydrophobic surface: 371.906	Hydrophilic surface: 201.298

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

MMs00869532
CHEMDIV-ZINC01926193