MMsINC Database Search


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

MMsINC code: MMs02824559

Type: Neutral
Formula: C₇H₆N₂O₂S₂

SMILES:

s1c2c(nc1S(=O)(=O)N)cccc2

InChI:

InChI=1/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9743 kcal/mol

Physical Properties
Molecular Weight: 214.269 g/mol	logS: -2.89834	SlogP: 0.9437	Reactive groups: 0

Topological Properties
Globularity: 0.0294572	Sterimol/B1: 2.33367	Sterimol/B2: 3.22256	Sterimol/B3: 3.54827
Sterimol/B4: 4.66679	Sterimol/L: 11.8423

Surface and Volume Properties
Accessible surface: 370.554	Positive charged surface: 162.178	Negative charged surface: 208.376	Volume: 165
Hydrophobic surface: 205.695	Hydrophilic surface: 164.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02824560
PUBCHEM-ZINC01847418