MMsINC Database Search


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

MMsINC code: MMs00309939

Type: Neutral
Formula: C₁₃H₁₂N₄S₂

SMILES:

s1c(-c2nc(sc2)Nc2ncccc2)c(nc1C)C

InChI:

InChI=1/C13H12N4S2/c1-8-12(19-9(2)15-8)10-7-18-13(16-10)17-11-5-3-4-6-14-11/h3-7H,1-2H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4231 kcal/mol

Physical Properties
Molecular Weight: 288.399 g/mol	logS: -3.06898	SlogP: 4.02204	Reactive groups: 0

Topological Properties
Globularity: 0.00599354	Sterimol/B1: 2.25841	Sterimol/B2: 2.51649	Sterimol/B3: 2.61435
Sterimol/B4: 6.42141	Sterimol/L: 16.9227

Surface and Volume Properties
Accessible surface: 507.237	Positive charged surface: 300.023	Negative charged surface: 207.214	Volume: 259.125
Hydrophobic surface: 443.583	Hydrophilic surface: 63.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.