MMsINC Database Search


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

ENAMINE-ZINC01559164

MMsINC code: MMs01242677

Type: Neutral
Formula: C₆H₃N₂S-

SMILES:

[S-]c1ncccc1C#N

InChI:

InChI=1/C6H4N2S/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4517 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -1.94071	SlogP: 0.859084	Reactive groups: 0

Topological Properties
Globularity: 1.17194e-08	Sterimol/B1: 2.34792	Sterimol/B2: 2.34808	Sterimol/B3: 2.85436
Sterimol/B4: 5.77147	Sterimol/L: 9.6084

Surface and Volume Properties
Accessible surface: 300.913	Positive charged surface: 126.766	Negative charged surface: 174.147	Volume: 123.375
Hydrophobic surface: 131.877	Hydrophilic surface: 169.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01242678
ENAMINE-ZINC01559164