MMsINC Database Search


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

MMsINC code: MMs00904130

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(cc2)C(C)C)c(F)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-14(2)15-3-5-16(6-4-15)22-20(24)18-13-17(7-8-19(18)21)28(25,26)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6127 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -5.35925	SlogP: 3.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0421482	Sterimol/B1: 2.9621	Sterimol/B2: 3.37571	Sterimol/B3: 4.63408
Sterimol/B4: 8.11493	Sterimol/L: 19.0554

Surface and Volume Properties
Accessible surface: 654.789	Positive charged surface: 412.826	Negative charged surface: 241.963	Volume: 366.125
Hydrophobic surface: 514.808	Hydrophilic surface: 139.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.