MMsINC Database Search


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

MMsINC code: MMs00489207

Type: Neutral
Formula: C₁₁H₁₂N₄OS₃

SMILES:

s1nc(SC)c(NC(=O)Nc2ncccc2)c1SC

InChI:

InChI=1/C11H12N4OS3/c1-17-9-8(10(18-2)19-15-9)14-11(16)13-7-5-3-4-6-12-7/h3-6H,1-2H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9993 kcal/mol

Physical Properties
Molecular Weight: 312.442 g/mol	logS: -3.67194	SlogP: 3.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0506298	Sterimol/B1: 2.5541	Sterimol/B2: 2.68001	Sterimol/B3: 3.47411
Sterimol/B4: 9.00708	Sterimol/L: 14.8278

Surface and Volume Properties
Accessible surface: 524.466	Positive charged surface: 331.879	Negative charged surface: 192.587	Volume: 266.125
Hydrophobic surface: 379.64	Hydrophilic surface: 144.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.