MMsINC Database Search


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MMsINC code: MMs02411367

Type: Neutral
Formula: C₁₀H₁₂N₈O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2c(nc(nc2N)N)N)cc1

InChI:

InChI=1/C10H12N8O2S/c11-8-7(9(12)16-10(13)15-8)18-17-5-1-3-6(4-2-5)21(14,19)20/h1-4H,(H2,14,19,20)(H6,11,12,13,15,16)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.5587 kcal/mol

Physical Properties
Molecular Weight: 308.326 g/mol	logS: -2.79405	SlogP: 0.286	Reactive groups: 0

Topological Properties
Globularity: 0.0352329	Sterimol/B1: 2.12713	Sterimol/B2: 3.28559	Sterimol/B3: 4.07924
Sterimol/B4: 5.63212	Sterimol/L: 16.7786

Surface and Volume Properties
Accessible surface: 512.879	Positive charged surface: 316.518	Negative charged surface: 196.361	Volume: 251
Hydrophobic surface: 143.074	Hydrophilic surface: 369.805

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02411368
NCID-ZINC04877338