MMsINC Database Search


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

MMsINC code: MMs00309935

Type: Neutral
Formula: C₁₃H₁₃N₅S₂

SMILES:

s1c(-c2nc(sc2)Nc2nccc(c2)C)c(nc1N)C

InChI:

InChI=1/C13H13N5S2/c1-7-3-4-15-10(5-7)18-13-17-9(6-19-13)11-8(2)16-12(14)20-11/h3-6H,1-2H3,(H2,14,16)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4307 kcal/mol

Physical Properties
Molecular Weight: 303.414 g/mol	logS: -3.87323	SlogP: 3.60424	Reactive groups: 0

Topological Properties
Globularity: 0.00529556	Sterimol/B1: 2.42091	Sterimol/B2: 2.53041	Sterimol/B3: 3.2594
Sterimol/B4: 5.55987	Sterimol/L: 17.7504

Surface and Volume Properties
Accessible surface: 523.568	Positive charged surface: 325.148	Negative charged surface: 198.419	Volume: 269.125
Hydrophobic surface: 375.951	Hydrophilic surface: 147.617

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.