MMsINC Database Search


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

MMsINC code: MMs03209936

Type: Neutral
Formula: C₁₁H₁₂N₂S

SMILES:

S1C(CN=C1Nc1ccccc1)C=C

InChI:

InChI=1/C11H12N2S/c1-2-10-8-12-11(14-10)13-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1009 kcal/mol

Physical Properties
Molecular Weight: 204.297 g/mol	logS: -3.37465	SlogP: 2.7559	Reactive groups: 0

Topological Properties
Globularity: 0.072472	Sterimol/B1: 2.23434	Sterimol/B2: 3.28694	Sterimol/B3: 4.42536
Sterimol/B4: 4.71505	Sterimol/L: 13.1427

Surface and Volume Properties
Accessible surface: 417.741	Positive charged surface: 248.004	Negative charged surface: 169.737	Volume: 200.75
Hydrophobic surface: 300.99	Hydrophilic surface: 116.751

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

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.