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


COMGENEX-ZINC04796262

 MMsINC code: MMs01161858
Type: Neutral
Formula: C20H25FN2O4S
SMILES:   S(Oc1ccc(cc1)CN(C(CC)C)C(=O)NCC)(=O)(=O)c1ccc(F)cc1
InChI:   InChI=1/C20H25FN2O4S/c1-4-15(3)23(20(24)22-5-2)14-16-6-10-18(11-7-16)27-28(25,26)19-12-8-17(21)9-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,22,24)/t15-/m0/s1

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)=82.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.494 g/mol  logS: -4.84195  SlogP: 4.1898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912838  Sterimol/B1: 2.53119  Sterimol/B2: 4.09178  Sterimol/B3: 5.70962
  Sterimol/B4: 5.95701  Sterimol/L: 17.257 
 
 Surface and Volume Properties
  Accessible surface: 634.604  Positive charged surface: 373.948  Negative charged surface: 260.655  Volume: 371
  Hydrophobic surface: 480.146  Hydrophilic surface: 154.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.