MMsINC Database Search


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

MMsINC code: MMs02670529

Type: Neutral
Formula: C₁₃H₁₁N₂S+

SMILES:

s1c2c(nc1C[n+]1ccccc1)cccc2

InChI:

InChI=1/C13H11N2S/c1-4-8-15(9-5-1)10-13-14-11-6-2-3-7-12(11)16-13/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9495 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -2.28119	SlogP: 2.8985	Reactive groups: 0

Topological Properties
Globularity: 0.113231	Sterimol/B1: 2.26697	Sterimol/B2: 3.59704	Sterimol/B3: 4.29322
Sterimol/B4: 5.22446	Sterimol/L: 13.2005

Surface and Volume Properties
Accessible surface: 439.531	Positive charged surface: 262.761	Negative charged surface: 176.77	Volume: 219.5
Hydrophobic surface: 387.252	Hydrophilic surface: 52.279

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