MMsINC Database Search


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

MMsINC code: MMs00295358

Type: Neutral
Formula: C₁₁H₁₀N₆S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncccn2)c(nc1N)C

InChI:

InChI=1/C11H10N6S2/c1-6-8(19-9(12)15-6)7-5-18-11(16-7)17-10-13-3-2-4-14-10/h2-5H,1H3,(H2,12,15)(H,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.771 kcal/mol

Physical Properties
Molecular Weight: 290.375 g/mol	logS: -3.85079	SlogP: 2.69082	Reactive groups: 0

Topological Properties
Globularity: 0.00318405	Sterimol/B1: 2.1854	Sterimol/B2: 2.24995	Sterimol/B3: 2.5119
Sterimol/B4: 6.36682	Sterimol/L: 16.7837

Surface and Volume Properties
Accessible surface: 490.411	Positive charged surface: 318.073	Negative charged surface: 172.338	Volume: 247
Hydrophobic surface: 321.153	Hydrophilic surface: 169.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.