MMsINC Database Search


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

MMsINC code: MMs01695297

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C22H21FN2O3S/c1-25(20-5-3-2-4-6-20)29(27,28)21-13-9-18(10-14-21)22(26)24-16-15-17-7-11-19(23)12-8-17/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.562 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.39278	SlogP: 3.62327	Reactive groups: 0

Topological Properties
Globularity: 0.0458926	Sterimol/B1: 2.26455	Sterimol/B2: 2.87373	Sterimol/B3: 5.47027
Sterimol/B4: 6.81788	Sterimol/L: 21.8195

Surface and Volume Properties
Accessible surface: 679.941	Positive charged surface: 370.739	Negative charged surface: 309.202	Volume: 380.125
Hydrophobic surface: 582.023	Hydrophilic surface: 97.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.