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MMsINC code: MMs00218835

Type: Neutral
Formula: C₁₉H₁₇NO₅S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1OCC)c1ccccc1C(O)=O

InChI:

InChI=1/C19H17NO5S/c1-2-25-14-9-5-4-8-13(14)20-17(21)11-16(18(20)22)26-15-10-6-3-7-12(15)19(23)24/h3-10,16H,2,11H2,1H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.146 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.06178	SlogP: 3.2077	Reactive groups: 0

Topological Properties
Globularity: 0.208144	Sterimol/B1: 2.41906	Sterimol/B2: 4.28038	Sterimol/B3: 5.05461
Sterimol/B4: 8.36932	Sterimol/L: 14.2362

Surface and Volume Properties
Accessible surface: 598.7	Positive charged surface: 351.272	Negative charged surface: 247.428	Volume: 330
Hydrophobic surface: 419.631	Hydrophilic surface: 179.069

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

MMs00218836
ASINEX-ZINC00916796