MMsINC Database Search


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

MMsINC code: MMs03778435

Type: Neutral
Formula: C₁₈H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccccc1F)C

InChI:

InChI=1/C18H19FN2O5S/c1-12-8-9-13(18(23)26-2)10-15(12)20-17(22)11-21(27(3,24)25)16-7-5-4-6-14(16)19/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.902 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -4.13205	SlogP: 2.32542	Reactive groups: 0

Topological Properties
Globularity: 0.162559	Sterimol/B1: 2.05204	Sterimol/B2: 4.91083	Sterimol/B3: 5.29478
Sterimol/B4: 9.1739	Sterimol/L: 15.9098

Surface and Volume Properties
Accessible surface: 618.712	Positive charged surface: 370.213	Negative charged surface: 248.498	Volume: 343.875
Hydrophobic surface: 498.483	Hydrophilic surface: 120.229

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.