MMsINC Database Search


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

MMsINC code: MMs01357240

Type: Neutral
Formula: C₂₀H₂₂N₂O₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COc2ccccc2C(OC)=O)cc1

InChI:

InChI=1/C20H22N2O7S/c1-27-20(24)17-4-2-3-5-18(17)29-14-19(23)21-15-6-8-16(9-7-15)30(25,26)22-10-12-28-13-11-22/h2-9H,10-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.02 kcal/mol

Physical Properties
Molecular Weight: 434.469 g/mol	logS: -4.01846	SlogP: 1.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0262483	Sterimol/B1: 2.11715	Sterimol/B2: 3.79642	Sterimol/B3: 4.17018
Sterimol/B4: 8.87621	Sterimol/L: 20.5217

Surface and Volume Properties
Accessible surface: 703.556	Positive charged surface: 483.102	Negative charged surface: 220.453	Volume: 381.25
Hydrophobic surface: 556.933	Hydrophilic surface: 146.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.