MMsINC Database Search


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

MMsINC code: MMs00445560

Type: Neutral
Formula: C₁₄H₁₂N₂S

SMILES:

S1c2c(N(Cc3ccccc3)C1=N)cccc2

InChI:

InChI=1/C14H12N2S/c15-14-16(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9,15H,10H2/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0592 kcal/mol

Physical Properties
Molecular Weight: 240.33 g/mol	logS: -4.08013	SlogP: 4.00007	Reactive groups: 0

Topological Properties
Globularity: 0.125928	Sterimol/B1: 2.27888	Sterimol/B2: 3.25633	Sterimol/B3: 4.54025
Sterimol/B4: 6.78177	Sterimol/L: 12.2739

Surface and Volume Properties
Accessible surface: 443.012	Positive charged surface: 232.309	Negative charged surface: 210.703	Volume: 234.625
Hydrophobic surface: 337.697	Hydrophilic surface: 105.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.