MMsINC Database Search


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

MMsINC code: MMs00488675

Type: Neutral
Formula: C₁₃H₁₂N₃S+

SMILES:

S(Cc1ncccc1)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C13H11N3S/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9945 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -4.06601	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0160627	Sterimol/B1: 2.097	Sterimol/B2: 3.42296	Sterimol/B3: 3.87992
Sterimol/B4: 4.57693	Sterimol/L: 15.9322

Surface and Volume Properties
Accessible surface: 476.682	Positive charged surface: 298.59	Negative charged surface: 178.092	Volume: 234
Hydrophobic surface: 353.199	Hydrophilic surface: 123.483

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00488676
CHEMBLOCK-ZINC00050235