MMsINC Database Search


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

MMsINC code: MMs02370747

Type: Neutral
Formula: C₆H₆N₂OS

SMILES:

S=C(N)c1cc[n+]([O-])cc1

InChI:

InChI=1/C6H6N2OS/c7-6(10)5-1-3-8(9)4-2-5/h1-4H,(H2,7,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4437 kcal/mol

Physical Properties
Molecular Weight: 154.193 g/mol	logS: -1.76554	SlogP: -0.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0284752	Sterimol/B1: 2.17706	Sterimol/B2: 2.92602	Sterimol/B3: 3.32398
Sterimol/B4: 4.999	Sterimol/L: 10.4821

Surface and Volume Properties
Accessible surface: 316.817	Positive charged surface: 126.165	Negative charged surface: 190.653	Volume: 136.625
Hydrophobic surface: 144.762	Hydrophilic surface: 172.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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.