MMsINC Database Search


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

MMsINC code: MMs01329793

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂S

SMILES:

S(CC(=O)C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C17H13FN2O2S/c1-11(21)10-23-17-19-14-8-4-2-6-12(14)16(22)20(17)15-9-5-3-7-13(15)18/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6515 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.59085	SlogP: 3.7958	Reactive groups: 1

Topological Properties
Globularity: 0.0942399	Sterimol/B1: 2.05606	Sterimol/B2: 3.6315	Sterimol/B3: 3.86088
Sterimol/B4: 10.368	Sterimol/L: 13.4607

Surface and Volume Properties
Accessible surface: 545.755	Positive charged surface: 290.806	Negative charged surface: 254.949	Volume: 290.5
Hydrophobic surface: 455.394	Hydrophilic surface: 90.361

Pharmacophoric Properties
Hydrogen bond donors: 0	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.