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MMsINC code: MMs03802363

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C19H20N2O4S/c1-3-10-25-14-7-4-6-13(11-14)17(22)21-19(26)20-16-9-5-8-15(12(16)2)18(23)24/h4-9,11H,3,10H2,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7563 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -5.78804	SlogP: 2.27412	Reactive groups: 0

Topological Properties
Globularity: 0.0389719	Sterimol/B1: 3.81839	Sterimol/B2: 4.04384	Sterimol/B3: 4.86246
Sterimol/B4: 5.65387	Sterimol/L: 21.6135

Surface and Volume Properties
Accessible surface: 659.326	Positive charged surface: 354.416	Negative charged surface: 304.91	Volume: 350.125
Hydrophobic surface: 442.934	Hydrophilic surface: 216.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03802362
PUBCHEM-ZINC06569872