MMsINC Database Search


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

MMsINC code: MMs03198386

Type: Neutral
Formula: C₂₂H₁₇FN₂OS₂

SMILES:

S1\C(=C/c2c3c(n(c2)Cc2ccccc2F)cccc3)\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C22H17FN2OS2/c1-2-11-25-21(26)20(28-22(25)27)12-16-14-24(19-10-6-4-8-17(16)19)13-15-7-3-5-9-18(15)23/h2-10,12,14H,1,11,13H2/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8148 kcal/mol

Physical Properties
Molecular Weight: 408.521 g/mol	logS: -6.98097	SlogP: 5.4823	Reactive groups: 0

Topological Properties
Globularity: 0.0910958	Sterimol/B1: 3.38433	Sterimol/B2: 4.12056	Sterimol/B3: 4.80377
Sterimol/B4: 7.12634	Sterimol/L: 15.5314

Surface and Volume Properties
Accessible surface: 628.156	Positive charged surface: 299.278	Negative charged surface: 323.356	Volume: 372.375
Hydrophobic surface: 432.309	Hydrophilic surface: 195.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.