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MMsINC code: MMs01990802

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(=O)[O-])c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8973 kcal/mol

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

Topological Properties
Globularity: 0.112045	Sterimol/B1: 2.73125	Sterimol/B2: 4.14486	Sterimol/B3: 4.62643
Sterimol/B4: 8.0721	Sterimol/L: 17.9287

Surface and Volume Properties
Accessible surface: 634.184	Positive charged surface: 362.155	Negative charged surface: 272.029	Volume: 356.375
Hydrophobic surface: 440.399	Hydrophilic surface: 193.785

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:

MMs01990801
IFLAB-ZINC02457726