MMsINC Database Search


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

MMsINC code: MMs02775804

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C)c1ccc(cc1)C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C22H21FN2O3S/c1-16-7-9-17(10-8-16)15-25(29(2,27)28)19-13-11-18(12-14-19)22(26)24-21-6-4-3-5-20(21)23/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.001 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -5.80523	SlogP: 4.61902	Reactive groups: 0

Topological Properties
Globularity: 0.0859183	Sterimol/B1: 2.17113	Sterimol/B2: 3.78498	Sterimol/B3: 4.84389
Sterimol/B4: 9.23483	Sterimol/L: 17.8588

Surface and Volume Properties
Accessible surface: 654.999	Positive charged surface: 341.97	Negative charged surface: 313.029	Volume: 375.625
Hydrophobic surface: 549.454	Hydrophilic surface: 105.545

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.