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MMsINC code: MMs00329650

Type: Neutral
Formula: C₁₃H₁₆N₂O₆S

SMILES:

S1C2N(C(=O)C2NC(=O)CCCC(O)=O)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4471 kcal/mol

Physical Properties
Molecular Weight: 328.345 g/mol	logS: -1.54559	SlogP: -0.0002	Reactive groups: 0

Topological Properties
Globularity: 0.02826	Sterimol/B1: 2.91021	Sterimol/B2: 3.23426	Sterimol/B3: 4.04893
Sterimol/B4: 4.89939	Sterimol/L: 18.2981

Surface and Volume Properties
Accessible surface: 548.714	Positive charged surface: 322.061	Negative charged surface: 200.987	Volume: 275.125
Hydrophobic surface: 232.35	Hydrophilic surface: 316.364

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00329651
ASINEX-ZINC04384947