MMsINC Database Search


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

MMsINC code: MMs01672640

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂S

SMILES:

s1c(CC(=O)NC(C)c2ccccc2OC)c(nc1C)-c1ccc(F)cc1

InChI:

InChI=1/C21H21FN2O2S/c1-13(17-6-4-5-7-18(17)26-3)23-20(25)12-19-21(24-14(2)27-19)15-8-10-16(22)11-9-15/h4-11,13H,12H2,1-3H3,(H,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5209 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.44297	SlogP: 4.78159	Reactive groups: 0

Topological Properties
Globularity: 0.127134	Sterimol/B1: 2.53939	Sterimol/B2: 4.38202	Sterimol/B3: 5.50622
Sterimol/B4: 9.10012	Sterimol/L: 16.2864

Surface and Volume Properties
Accessible surface: 648.786	Positive charged surface: 383.355	Negative charged surface: 265.431	Volume: 360.75
Hydrophobic surface: 599.443	Hydrophilic surface: 49.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.