MMsINC Database Search


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

MMsINC code: MMs00298329

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S(CCO)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C12H16N2O4S/c15-5-8-19-12-9-10(1-2-11(12)14(16)17)13-3-6-18-7-4-13/h1-2,9,15H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.449 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -3.21286	SlogP: 1.5158	Reactive groups: 0

Topological Properties
Globularity: 0.0457127	Sterimol/B1: 2.93567	Sterimol/B2: 3.26348	Sterimol/B3: 4.5782
Sterimol/B4: 6.84794	Sterimol/L: 13.3187

Surface and Volume Properties
Accessible surface: 490.783	Positive charged surface: 328.203	Negative charged surface: 162.58	Volume: 250.5
Hydrophobic surface: 315.405	Hydrophilic surface: 175.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.