MMsINC Database Search


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

MMsINC code: MMs01329320

Type: Neutral
Formula: C₁₇H₁₄F₂N₂OS

SMILES:

S(CCC)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F

InChI:

InChI=1/C17H14F2N2OS/c1-2-9-23-17-20-14-6-4-3-5-12(14)16(22)21(17)15-8-7-11(18)10-13(15)19/h3-8,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1864 kcal/mol

Physical Properties
Molecular Weight: 332.374 g/mol	logS: -6.0761	SlogP: 4.7559	Reactive groups: 0

Topological Properties
Globularity: 0.0988074	Sterimol/B1: 2.41124	Sterimol/B2: 3.63244	Sterimol/B3: 3.86088
Sterimol/B4: 10.7899	Sterimol/L: 14.4601

Surface and Volume Properties
Accessible surface: 550.318	Positive charged surface: 301.281	Negative charged surface: 249.036	Volume: 292
Hydrophobic surface: 474.52	Hydrophilic surface: 75.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.