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MMsINC code: MMs00144123

Type: Neutral
Formula: C₁₉H₁₅NO₆S

SMILES:

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

InChI:

InChI=1/C19H15NO6S/c1-11(21)26-13-8-6-12(7-9-13)20-17(22)10-16(18(20)23)27-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10H2,1H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.299 kcal/mol

Physical Properties
Molecular Weight: 385.396 g/mol	logS: -5.03771	SlogP: 2.7343	Reactive groups: 0

Topological Properties
Globularity: 0.0938347	Sterimol/B1: 2.81724	Sterimol/B2: 4.1341	Sterimol/B3: 4.59272
Sterimol/B4: 7.79738	Sterimol/L: 17.2358

Surface and Volume Properties
Accessible surface: 610.854	Positive charged surface: 329.922	Negative charged surface: 280.932	Volume: 333.25
Hydrophobic surface: 406.552	Hydrophilic surface: 204.302

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00144124
ASINEX-ZINC00635281