MMsINC Database Search


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

MMsINC code: MMs01644773

Type: Neutral
Formula: C₁₃H₉F₂N₃S₂

SMILES:

s1c2ncnc(Nc3ccc(SC(F)F)cc3)c2cc1

InChI:

InChI=1/C13H9F2N3S2/c14-13(15)20-9-3-1-8(2-4-9)18-11-10-5-6-19-12(10)17-7-16-11/h1-7,13H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3215 kcal/mol

Physical Properties
Molecular Weight: 309.364 g/mol	logS: -5.58952	SlogP: 5.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0251144	Sterimol/B1: 2.16371	Sterimol/B2: 3.7542	Sterimol/B3: 3.89578
Sterimol/B4: 4.81948	Sterimol/L: 16.2343

Surface and Volume Properties
Accessible surface: 488.652	Positive charged surface: 217.142	Negative charged surface: 266.655	Volume: 251.5
Hydrophobic surface: 299.288	Hydrophilic surface: 189.364

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.