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MMsINC code: MMs01990804

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(=O)[O-])c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2579 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -3.56199	SlogP: 0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.109273	Sterimol/B1: 2.58162	Sterimol/B2: 3.74763	Sterimol/B3: 5.32451
Sterimol/B4: 8.13864	Sterimol/L: 17.8125

Surface and Volume Properties
Accessible surface: 636.645	Positive charged surface: 364.784	Negative charged surface: 271.861	Volume: 355
Hydrophobic surface: 439.69	Hydrophilic surface: 196.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs01990803
IFLAB-ZINC02457727