MMsINC Database Search


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

MMsINC code: MMs01370031

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

s1cc(-c2ccc(F)cc2)c(C(OCC)=O)c1NC(=O)CN(C)c1ccccc1

InChI:

InChI=1/C22H21FN2O3S/c1-3-28-22(27)20-18(15-9-11-16(23)12-10-15)14-29-21(20)24-19(26)13-25(2)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.853 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -6.70403	SlogP: 4.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0900608	Sterimol/B1: 2.29893	Sterimol/B2: 4.1256	Sterimol/B3: 4.65428
Sterimol/B4: 8.8594	Sterimol/L: 19.0537

Surface and Volume Properties
Accessible surface: 697.943	Positive charged surface: 402.674	Negative charged surface: 295.269	Volume: 381
Hydrophobic surface: 616.718	Hydrophilic surface: 81.225

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.