MMsINC Database Search


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

MMsINC code: MMs00016224

Type: Neutral
Formula: C₈H₁₀N₂S

SMILES:

S(Cc1ccccc1)C(N)=N

InChI:

InChI=1/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.47372 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -2.8856	SlogP: 2.07967	Reactive groups: 0

Topological Properties
Globularity: 0.0745498	Sterimol/B1: 2.96296	Sterimol/B2: 3.3263	Sterimol/B3: 3.61748
Sterimol/B4: 3.61793	Sterimol/L: 12.5939

Surface and Volume Properties
Accessible surface: 369.516	Positive charged surface: 218.286	Negative charged surface: 151.23	Volume: 162.375
Hydrophobic surface: 212.703	Hydrophilic surface: 156.813

Pharmacophoric Properties
Hydrogen bond donors: 2	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.