MMsINC Database Search


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

MMsINC code: MMs00295635

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H19N3O5S/c22-18(19-16-9-2-3-10-17(16)21(23)24)14-7-6-8-15(13-14)27(25,26)20-11-4-1-5-12-20/h2-3,6-10,13H,1,4-5,11-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8825 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.81281	SlogP: 3.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0749966	Sterimol/B1: 2.80847	Sterimol/B2: 3.26966	Sterimol/B3: 5.72675
Sterimol/B4: 7.48619	Sterimol/L: 17.1838

Surface and Volume Properties
Accessible surface: 601.79	Positive charged surface: 329.264	Negative charged surface: 272.526	Volume: 337.5
Hydrophobic surface: 450.96	Hydrophilic surface: 150.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.