MMsINC Database Search


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

MMsINC code: MMs01243750

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S\C(=N\CC=C)\Nc1ccc(cc1)C

InChI:

InChI=1/C11H14N2S/c1-3-8-12-11(14)13-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6124 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.69631	SlogP: 2.87872	Reactive groups: 0

Topological Properties
Globularity: 0.0282524	Sterimol/B1: 2.68638	Sterimol/B2: 2.96783	Sterimol/B3: 3.14092
Sterimol/B4: 4.73673	Sterimol/L: 15.379

Surface and Volume Properties
Accessible surface: 442.522	Positive charged surface: 255.505	Negative charged surface: 187.017	Volume: 212.5
Hydrophobic surface: 304.239	Hydrophilic surface: 138.283

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.