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MMsINC code: MMs02005908

Type: Neutral
Formula: C₁₃H₁₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C13H16N2O6S/c16-12(17)9-14-13(18)10-1-3-11(4-2-10)22(19,20)15-5-7-21-8-6-15/h1-4H,5-9H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1769 kcal/mol

Physical Properties
Molecular Weight: 328.345 g/mol	logS: -1.73189	SlogP: -0.4781	Reactive groups: 0

Topological Properties
Globularity: 0.0495596	Sterimol/B1: 2.44747	Sterimol/B2: 3.38486	Sterimol/B3: 4.01234
Sterimol/B4: 6.27409	Sterimol/L: 16.772

Surface and Volume Properties
Accessible surface: 531.835	Positive charged surface: 336.716	Negative charged surface: 195.119	Volume: 274.5
Hydrophobic surface: 318.13	Hydrophilic surface: 213.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02005909
IFLAB-ZINC03866347