MMsINC Database Search


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

MMsINC code: MMs02409262

Type: Neutral
Formula: C₁₆H₁₆N₈O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2ccc(nc2N)N)cc1

InChI:

InChI=1/C16H16N8O2S/c1-10-8-9-19-16(20-10)24-27(25,26)12-4-2-11(3-5-12)22-23-13-6-7-14(17)21-15(13)18/h2-9H,1H3,(H4,17,18,21)(H,19,20,24)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5117 kcal/mol

Physical Properties
Molecular Weight: 384.424 g/mol	logS: -3.56365	SlogP: 2.56062	Reactive groups: 0

Topological Properties
Globularity: 0.0814437	Sterimol/B1: 2.44192	Sterimol/B2: 2.4535	Sterimol/B3: 5.93407
Sterimol/B4: 8.36485	Sterimol/L: 18.0012

Surface and Volume Properties
Accessible surface: 633.564	Positive charged surface: 389.639	Negative charged surface: 243.925	Volume: 330.625
Hydrophobic surface: 368.311	Hydrophilic surface: 265.253

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.