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


ANALYTICONDISCOVERY-ZINC03839747

 MMsINC code: MMs00026756
Type: Neutral
Formula: C20H26FN3O6S
SMILES:   S(Cc1ccc(F)cc1)C1CC(N(CC1)C(=O)COCC(O)=O)C(=O)NCCC(=O)N
InChI:   InChI=1/C20H26FN3O6S/c21-14-3-1-13(2-4-14)12-31-15-6-8-24(18(26)10-30-11-19(27)28)16(9-15)20(29)23-7-5-17(22)25/h1-4,15-16H,5-12H2,(H2,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1

Download   format file 
Drug Similarity  |  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)=82.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.507 g/mol  logS: -3.73579  SlogP: 0.7777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049793  Sterimol/B1: 3.01474  Sterimol/B2: 3.5235  Sterimol/B3: 3.67343
  Sterimol/B4: 13.3055  Sterimol/L: 20.3255 
 
 Surface and Volume Properties
  Accessible surface: 759.744  Positive charged surface: 481.533  Negative charged surface: 278.211  Volume: 402.625
  Hydrophobic surface: 444.938  Hydrophilic surface: 314.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00026757
ANALYTICONDISCOVERY-ZINC03839747