MMsINC Database Search


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

MMsINC code: MMs01048785

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂S

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C22H24FN3O2S/c1-3-25(4-2)22(28)14-26-13-20(18-10-5-6-11-19(18)26)29-15-21(27)24-17-9-7-8-16(23)12-17/h5-13H,3-4,14-15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0041 kcal/mol

Physical Properties
Molecular Weight: 413.517 g/mol	logS: -5.6026	SlogP: 4.646	Reactive groups: 0

Topological Properties
Globularity: 0.0462061	Sterimol/B1: 2.40238	Sterimol/B2: 4.25806	Sterimol/B3: 5.8359
Sterimol/B4: 8.77697	Sterimol/L: 19.7924

Surface and Volume Properties
Accessible surface: 710.854	Positive charged surface: 414.595	Negative charged surface: 291.196	Volume: 393.875
Hydrophobic surface: 563.005	Hydrophilic surface: 147.849

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.