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MMsINC code: MMs01865314

Type: Neutral
Formula: C₁₃H₁₂N₂O₆S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(CCC(O)=O)C1=O

InChI:

InChI=1/C13H12N2O6S/c16-9(17)5-6-15-11(18)10(22-13(15)21)14-8-4-2-1-3-7(8)12(19)20/h1-4,10,14H,5-6H2,(H,16,17)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6157 kcal/mol

Physical Properties
Molecular Weight: 324.313 g/mol	logS: -2.5598	SlogP: 1.2929	Reactive groups: 0

Topological Properties
Globularity: 0.0571536	Sterimol/B1: 2.73876	Sterimol/B2: 3.56189	Sterimol/B3: 4.82906
Sterimol/B4: 5.93506	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 519.219	Positive charged surface: 264.333	Negative charged surface: 254.886	Volume: 263.625
Hydrophobic surface: 209.794	Hydrophilic surface: 309.425

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01865315
IBS-ZINC02440644