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MMsINC code: MMs01983061

Type: Neutral
Formula: C₁₉H₁₆N₂O₅S

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(NC(=O)C)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C19H16N2O5S/c1-11(22)20-12-6-8-13(9-7-12)21-17(23)10-16(18(21)24)27-15-5-3-2-4-14(15)19(25)26/h2-9,16H,10H2,1H3,(H,20,22)(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.958 kcal/mol

Physical Properties
Molecular Weight: 384.412 g/mol	logS: -4.89364	SlogP: 2.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0923009	Sterimol/B1: 3.30563	Sterimol/B2: 4.02993	Sterimol/B3: 4.3853
Sterimol/B4: 7.64398	Sterimol/L: 17.4153

Surface and Volume Properties
Accessible surface: 614.53	Positive charged surface: 343.273	Negative charged surface: 271.257	Volume: 335.875
Hydrophobic surface: 396.64	Hydrophilic surface: 217.89

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01983062
IFLAB-ZINC01058798