MMsINC Database Search


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

MMsINC code: MMs01322050

Type: Neutral
Formula: C₁₂H₁₁FN₂O₂S₃

SMILES:

s1cccc1S(=O)(=O)N/C(/SC)=N\c1ccc(F)cc1

InChI:

InChI=1/C12H11FN2O2S3/c1-18-12(14-10-6-4-9(13)5-7-10)15-20(16,17)11-3-2-8-19-11/h2-8H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4719 kcal/mol

Physical Properties
Molecular Weight: 330.428 g/mol	logS: -5.03652	SlogP: 3.2162	Reactive groups: 0

Topological Properties
Globularity: 0.124044	Sterimol/B1: 2.12287	Sterimol/B2: 2.22176	Sterimol/B3: 5.74003
Sterimol/B4: 8.87926	Sterimol/L: 13.1912

Surface and Volume Properties
Accessible surface: 495.715	Positive charged surface: 211.237	Negative charged surface: 284.478	Volume: 264.375
Hydrophobic surface: 392.411	Hydrophilic surface: 103.304

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.