MMsINC Database Search


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

MMsINC code: MMs01223232

Type: Neutral
Formula: C₁₃H₁₄N₂O₆S

SMILES:

S(CC(O)=O)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCOCC1

InChI:

InChI=1/C13H14N2O6S/c16-12(17)8-22-11-2-1-9(7-10(11)15(19)20)13(18)14-3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.477 kcal/mol

Physical Properties
Molecular Weight: 326.329 g/mol	logS: -3.52397	SlogP: 1.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0625127	Sterimol/B1: 2.49535	Sterimol/B2: 3.68422	Sterimol/B3: 4.47914
Sterimol/B4: 6.29947	Sterimol/L: 16.209

Surface and Volume Properties
Accessible surface: 513.568	Positive charged surface: 306.471	Negative charged surface: 207.097	Volume: 266.875
Hydrophobic surface: 274.171	Hydrophilic surface: 239.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01223233
ENAMINE-ZINC00078126