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MMsINC code: MMs00859318

Type: Ionized
Formula: C₁₉H₁₅N₂O₆S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C(OCC)=O)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C19H16N2O6S/c1-2-27-19(26)11-6-3-4-8-13(11)21-15(22)10-14(17(21)23)28-16-12(18(24)25)7-5-9-20-16/h3-9,14H,2,10H2,1H3,(H,24,25)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1043 kcal/mol

Physical Properties
Molecular Weight: 399.403 g/mol	logS: -4.7067	SlogP: 1.046	Reactive groups: 0

Topological Properties
Globularity: 0.156156	Sterimol/B1: 2.13677	Sterimol/B2: 4.33337	Sterimol/B3: 4.70586
Sterimol/B4: 10.1363	Sterimol/L: 14.9339

Surface and Volume Properties
Accessible surface: 614.767	Positive charged surface: 339.418	Negative charged surface: 275.349	Volume: 346.625
Hydrophobic surface: 411.149	Hydrophilic surface: 203.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00859317
CHEMDIV-ZINC00938447