MMsINC Database Search


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

MMsINC code: MMs02389636

Type: Neutral
Formula: C₁₆H₁₂N₄O₅S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)c(N)c2c1cccc2

InChI:

InChI=1/C16H12N4O5S/c17-16-13-4-2-1-3-12(13)15(26(23,24)25)9-14(16)19-18-10-5-7-11(8-6-10)20(21)22/h1-9H,17H2,(H,23,24,25)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.155 kcal/mol

Physical Properties
Molecular Weight: 372.361 g/mol	logS: -5.71674	SlogP: 3.4266	Reactive groups: 0

Topological Properties
Globularity: 0.0053144	Sterimol/B1: 2.52593	Sterimol/B2: 3.26489	Sterimol/B3: 4.06997
Sterimol/B4: 6.69183	Sterimol/L: 17.8186

Surface and Volume Properties
Accessible surface: 572.022	Positive charged surface: 229.813	Negative charged surface: 331.138	Volume: 299.25
Hydrophobic surface: 336.042	Hydrophilic surface: 235.98

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02389637
NCID-ZINC04523146