logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03381125

 MMsINC code: MMs01406980
Type: Neutral
Formula: C22H22FN3O3S3
SMILES:   s1cc(nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C22H22FN3O3S3/c23-17-6-4-16(5-7-17)20-14-30-22(25-20)31-15-21(27)24-18-8-10-19(11-9-18)32(28,29)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,15H2,(H,24,27)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=78.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.632 g/mol  logS: -7.23195  SlogP: 4.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177613  Sterimol/B1: 2.94866  Sterimol/B2: 3.96845  Sterimol/B3: 4.10075
  Sterimol/B4: 5.73153  Sterimol/L: 25.4159 
 
 Surface and Volume Properties
  Accessible surface: 757.359  Positive charged surface: 405.037  Negative charged surface: 352.322  Volume: 422.75
  Hydrophobic surface: 604.907  Hydrophilic surface: 152.452
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.