MMsINC Database Search


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

MMsINC code: MMs01911685

Type: Neutral
Formula: C₂₀H₁₅F₂N₃OS

SMILES:

s1cc(nc1/C(=C/Nc1cc(F)c(F)cc1)/C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H15F2N3OS/c1-2-26-16-6-3-13(4-7-16)19-12-27-20(25-19)14(10-23)11-24-15-5-8-17(21)18(22)9-15/h3-9,11-12,24H,2H2,1H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1003 kcal/mol

Physical Properties
Molecular Weight: 383.422 g/mol	logS: -5.67295	SlogP: 5.46358	Reactive groups: 0

Topological Properties
Globularity: 0.0056585	Sterimol/B1: 2.42596	Sterimol/B2: 2.4709	Sterimol/B3: 4.59997
Sterimol/B4: 8.41072	Sterimol/L: 17.5148

Surface and Volume Properties
Accessible surface: 632.856	Positive charged surface: 290.085	Negative charged surface: 342.771	Volume: 341.375
Hydrophobic surface: 513.948	Hydrophilic surface: 118.908

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.