MMsINC Database Search


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

MMsINC code: MMs00903490

Type: Neutral
Formula: C₂₂H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(NCC=C)c1cc(ccc1F)C(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H19FN2O4S/c1-2-14-24-30(27,28)21-15-16(8-13-20(21)23)22(26)25-17-9-11-19(12-10-17)29-18-6-4-3-5-7-18/h2-13,15,24H,1,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.892 kcal/mol

Physical Properties
Molecular Weight: 426.468 g/mol	logS: -5.76677	SlogP: 4.3346	Reactive groups: 0

Topological Properties
Globularity: 0.0358023	Sterimol/B1: 2.18113	Sterimol/B2: 4.19721	Sterimol/B3: 4.84194
Sterimol/B4: 6.58203	Sterimol/L: 22.2406

Surface and Volume Properties
Accessible surface: 694.288	Positive charged surface: 351.412	Negative charged surface: 342.876	Volume: 378.125
Hydrophobic surface: 516.495	Hydrophilic surface: 177.793

Pharmacophoric Properties
Hydrogen bond donors: 2	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.