MMsINC Database Search


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

MMsINC code: MMs01065405

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂S

SMILES:

S(C)c1nc(C(F)(F)F)c(cn1)C(=O)NCc1occc1

InChI:

InChI=1/C12H10F3N3O2S/c1-21-11-17-6-8(9(18-11)12(13,14)15)10(19)16-5-7-3-2-4-20-7/h2-4,6H,5H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8849 kcal/mol

Physical Properties
Molecular Weight: 317.291 g/mol	logS: -4.78595	SlogP: 3.3182	Reactive groups: 0

Topological Properties
Globularity: 0.0437224	Sterimol/B1: 2.07947	Sterimol/B2: 3.15497	Sterimol/B3: 3.44846
Sterimol/B4: 7.92602	Sterimol/L: 14.6264

Surface and Volume Properties
Accessible surface: 513.011	Positive charged surface: 238.376	Negative charged surface: 274.635	Volume: 249.625
Hydrophobic surface: 303.818	Hydrophilic surface: 209.193

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.