MMsINC Database Search


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

MMsINC code: MMs00216863

Type: Neutral
Formula: C₁₆H₁₈N₆S₂

SMILES:

s1c2c(nc1SCc1nc(nc(n1)N)N1CCCCC1)cccc2

InChI:

InChI=1/C16H18N6S2/c17-14-19-13(20-15(21-14)22-8-4-1-5-9-22)10-23-16-18-11-6-2-3-7-12(11)24-16/h2-3,6-7H,1,4-5,8-10H2,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7721 kcal/mol

Physical Properties
Molecular Weight: 358.494 g/mol	logS: -5.96409	SlogP: 3.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0381074	Sterimol/B1: 3.25797	Sterimol/B2: 3.88172	Sterimol/B3: 4.49698
Sterimol/B4: 7.16513	Sterimol/L: 18.7997

Surface and Volume Properties
Accessible surface: 623.048	Positive charged surface: 405.417	Negative charged surface: 217.63	Volume: 322.25
Hydrophobic surface: 416.089	Hydrophilic surface: 206.959

Pharmacophoric Properties
Hydrogen bond donors: 1	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.