MMsINC Database Search


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

MMsINC code: MMs01454658

Type: Neutral
Formula: C₂₂H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1cc(F)ccc1)=O

InChI:

InChI=1/C22H19FN2O5S/c1-25(19-10-3-2-4-11-19)31(28,29)20-12-5-7-16(13-20)22(27)30-15-21(26)24-18-9-6-8-17(23)14-18/h2-14H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.155 kcal/mol

Physical Properties
Molecular Weight: 442.467 g/mol	logS: -5.79544	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0508724	Sterimol/B1: 2.238	Sterimol/B2: 3.88153	Sterimol/B3: 4.53468
Sterimol/B4: 7.12052	Sterimol/L: 20.9136

Surface and Volume Properties
Accessible surface: 697.286	Positive charged surface: 370.396	Negative charged surface: 326.889	Volume: 384.5
Hydrophobic surface: 556.974	Hydrophilic surface: 140.312

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.