MMsINC Database Search


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

MMsINC code: MMs02389653

Type: Neutral
Formula: C₁₈H₁₆N₄O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(NC(=O)C)cc1)ccc2N

InChI:

InChI=1/C18H16N4O4S/c1-11(23)20-12-2-4-13(5-3-12)21-22-18-9-8-17(19)16-10-14(27(24,25)26)6-7-15(16)18/h2-10H,19H2,1H3,(H,20,23)(H,24,25,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5871 kcal/mol

Physical Properties
Molecular Weight: 384.416 g/mol	logS: -5.13596	SlogP: 3.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0080516	Sterimol/B1: 2.7461	Sterimol/B2: 2.91559	Sterimol/B3: 4.00645
Sterimol/B4: 7.20548	Sterimol/L: 18.9297

Surface and Volume Properties
Accessible surface: 624.927	Positive charged surface: 317.345	Negative charged surface: 295.904	Volume: 329.25
Hydrophobic surface: 399.928	Hydrophilic surface: 224.999

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02389654
NCID-ZINC04523155