MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01660076

Type: Neutral
Formula: C₁₃H₁₆N₂O₆S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(C(OCC(=O)N)=O)c(O)cc1

InChI:

InChI=1/C13H16N2O6S/c14-12(17)8-21-13(18)10-7-9(3-4-11(10)16)22(19,20)15-5-1-2-6-15/h3-4,7,16H,1-2,5-6,8H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1069 kcal/mol

Physical Properties
Molecular Weight: 328.345 g/mol	logS: -2.14916	SlogP: -0.1812	Reactive groups: 0

Topological Properties
Globularity: 0.0872244	Sterimol/B1: 3.27651	Sterimol/B2: 3.85243	Sterimol/B3: 4.05482
Sterimol/B4: 7.24874	Sterimol/L: 14.4631

Surface and Volume Properties
Accessible surface: 545.402	Positive charged surface: 353.443	Negative charged surface: 191.96	Volume: 274.25
Hydrophobic surface: 297.098	Hydrophilic surface: 248.304

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.