MMsINC Database Search


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

MMsINC code: MMs02133307

Type: Neutral
Formula: C₈H₈N₂S

SMILES:

S(CC)c1ncc(cc1)C#N

InChI:

InChI=1/C8H8N2S/c1-2-11-8-4-3-7(5-9)6-10-8/h3-4,6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7937 kcal/mol

Physical Properties
Molecular Weight: 164.232 g/mol	logS: -2.13754	SlogP: 2.06528	Reactive groups: 0

Topological Properties
Globularity: 0.0195399	Sterimol/B1: 2.37514	Sterimol/B2: 2.37579	Sterimol/B3: 3.64662
Sterimol/B4: 4.16183	Sterimol/L: 12.9695

Surface and Volume Properties
Accessible surface: 363.418	Positive charged surface: 220.786	Negative charged surface: 142.631	Volume: 161.25
Hydrophobic surface: 217.107	Hydrophilic surface: 146.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.