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MMsINC code: MMs00766834

Type: Neutral
Formula: C₂₀H₁₇NO₆S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C(OCC)=O)c1ccccc1C(O)=O

InChI:

InChI=1/C20H17NO6S/c1-2-27-20(26)12-7-3-5-9-14(12)21-17(22)11-16(18(21)23)28-15-10-6-4-8-13(15)19(24)25/h3-10,16H,2,11H2,1H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.57 kcal/mol

Physical Properties
Molecular Weight: 399.423 g/mol	logS: -5.39313	SlogP: 2.9857	Reactive groups: 0

Topological Properties
Globularity: 0.2074	Sterimol/B1: 2.42017	Sterimol/B2: 3.95402	Sterimol/B3: 5.33957
Sterimol/B4: 9.75514	Sterimol/L: 13.9049

Surface and Volume Properties
Accessible surface: 627.401	Positive charged surface: 372.033	Negative charged surface: 255.368	Volume: 348.5
Hydrophobic surface: 438.061	Hydrophilic surface: 189.34

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

MMs00766835
CHEMBRIDGE-ZINC04263616