MMsINC Database Search


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

MMsINC code: MMs03534944

Type: Neutral
Formula: C₁₆H₁₃N₅O₆S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C16H13N5O6S2/c22-21(23)13-4-8-15(9-5-13)28(24,25)19-12-2-6-14(7-3-12)29(26,27)20-16-17-10-1-11-18-16/h1-11,19H,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5532 kcal/mol

Physical Properties
Molecular Weight: 435.441 g/mol	logS: -5.00339	SlogP: 1.9864	Reactive groups: 0

Topological Properties
Globularity: 0.101515	Sterimol/B1: 2.7711	Sterimol/B2: 4.22579	Sterimol/B3: 5.39882
Sterimol/B4: 6.43866	Sterimol/L: 17.852

Surface and Volume Properties
Accessible surface: 614.067	Positive charged surface: 295.22	Negative charged surface: 318.848	Volume: 339.875
Hydrophobic surface: 338.191	Hydrophilic surface: 275.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.