MMsINC Database Search


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

MMsINC code: MMs01269115

Type: Neutral
Formula: C₁₀H₈N₂S

SMILES:

S\1c2c(N(C)/C/1=C\C#N)cccc2

InChI:

InChI=1/C10H8N2S/c1-12-8-4-2-3-5-9(8)13-10(12)6-7-11/h2-6H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6622 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -2.89152	SlogP: 2.59348	Reactive groups: 0

Topological Properties
Globularity: 0.01193	Sterimol/B1: 2.3262	Sterimol/B2: 2.33459	Sterimol/B3: 2.40929
Sterimol/B4: 5.87823	Sterimol/L: 12.2836

Surface and Volume Properties
Accessible surface: 364.844	Positive charged surface: 192.882	Negative charged surface: 171.962	Volume: 179.125
Hydrophobic surface: 248.12	Hydrophilic surface: 116.724

Pharmacophoric Properties
Hydrogen bond donors: 0	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.