MMsINC Database Search


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

MMsINC code: MMs00652462

Type: Neutral
Formula: C₉H₆N₂OS₂

SMILES:

S1\C(=C\c2ncccc2)\C(=O)NC1=S

InChI:

InChI=1/C9H6N2OS2/c12-8-7(14-9(13)11-8)5-6-3-1-2-4-10-6/h1-5H,(H,11,12,13)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4295 kcal/mol

Physical Properties
Molecular Weight: 222.292 g/mol	logS: -3.23872	SlogP: 1.5704	Reactive groups: 0

Topological Properties
Globularity: 0.00672826	Sterimol/B1: 2.23907	Sterimol/B2: 2.67623	Sterimol/B3: 3.58258
Sterimol/B4: 4.45324	Sterimol/L: 13.8153

Surface and Volume Properties
Accessible surface: 395.647	Positive charged surface: 183.564	Negative charged surface: 212.084	Volume: 186.375
Hydrophobic surface: 198.658	Hydrophilic surface: 196.989

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: no related molecules available.