MMsINC Database Search


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

MMsINC code: MMs00212181

Type: Neutral
Formula: C₁₈H₁₉N₃O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)ccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H19N3O6S/c1-27-16-4-2-3-14(13-16)18(22)19-9-11-20(12-10-19)28(25,26)17-7-5-15(6-8-17)21(23)24/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.94 kcal/mol

Physical Properties
Molecular Weight: 405.431 g/mol	logS: -4.12237	SlogP: 1.7501	Reactive groups: 0

Topological Properties
Globularity: 0.0941744	Sterimol/B1: 2.77216	Sterimol/B2: 3.42743	Sterimol/B3: 5.73054
Sterimol/B4: 7.1961	Sterimol/L: 18.4057

Surface and Volume Properties
Accessible surface: 622.324	Positive charged surface: 348.788	Negative charged surface: 273.536	Volume: 346.75
Hydrophobic surface: 444.928	Hydrophilic surface: 177.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.