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MMsINC code: MMs00748589

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C19H20N2O4S/c1-3-10-25-15-8-6-13(7-9-15)17(22)21-19(26)20-16-11-14(18(23)24)5-4-12(16)2/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)=72.5465 kcal/mol

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

Topological Properties
Globularity: 0.0351569	Sterimol/B1: 3.18448	Sterimol/B2: 3.24921	Sterimol/B3: 4.66096
Sterimol/B4: 7.1082	Sterimol/L: 20.5465

Surface and Volume Properties
Accessible surface: 664.038	Positive charged surface: 354.792	Negative charged surface: 309.246	Volume: 350.625
Hydrophobic surface: 436.68	Hydrophilic surface: 227.358

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:

MMs00748588
CHEMBRIDGE-ZINC02997521