MMsINC Database Search


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

MMsINC code: MMs01990765

Type: Neutral
Formula: C₂₀H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C20H22N2O7S/c1-28-16-7-8-18(17(13-16)29-2)30(26,27)22-11-9-21(10-12-22)19(23)14-3-5-15(6-4-14)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.11 kcal/mol

Physical Properties
Molecular Weight: 434.469 g/mol	logS: -3.35192	SlogP: 1.5487	Reactive groups: 0

Topological Properties
Globularity: 0.0905526	Sterimol/B1: 2.16389	Sterimol/B2: 3.2877	Sterimol/B3: 5.68556
Sterimol/B4: 8.13708	Sterimol/L: 18.539

Surface and Volume Properties
Accessible surface: 665.451	Positive charged surface: 438.408	Negative charged surface: 227.044	Volume: 377.875
Hydrophobic surface: 474.085	Hydrophilic surface: 191.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990766
IFLAB-ZINC02457671