MMsINC Database Search


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

MMsINC code: MMs03390067

Type: Neutral
Formula: C₁₆H₁₄N₃OS+

SMILES:

S1\C(=C/c2ccncc2)\C(=O)[N+](C)=C1Nc1ccccc1

InChI:

InChI=1/C16H13N3OS/c1-19-15(20)14(11-12-7-9-17-10-8-12)21-16(19)18-13-5-3-2-4-6-13/h2-11H,1H3/p+1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8052 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.62077	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0437682	Sterimol/B1: 1.969	Sterimol/B2: 3.03971	Sterimol/B3: 3.34283
Sterimol/B4: 7.03684	Sterimol/L: 16.3191

Surface and Volume Properties
Accessible surface: 520.251	Positive charged surface: 344.315	Negative charged surface: 175.937	Volume: 277.375
Hydrophobic surface: 414.067	Hydrophilic surface: 106.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.