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


COMGENEX-ZINC06836059

 MMsINC code: MMs01214737
Type: Neutral
Formula: C20H21FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC(C)C)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O2S/c1-13(2)22-19(25)18(14-6-4-3-5-7-14)23-17(24)12-26-20(23)15-8-10-16(21)11-9-15/h3-11,13,18,20H,12H2,1-2H3,(H,22,25)/t18-,20+/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)=86.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.464 g/mol  logS: -5.33634  SlogP: 3.8566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222747  Sterimol/B1: 2.46199  Sterimol/B2: 3.79728  Sterimol/B3: 4.68214
  Sterimol/B4: 9.35167  Sterimol/L: 13.8486 
 
 Surface and Volume Properties
  Accessible surface: 593.335  Positive charged surface: 335.54  Negative charged surface: 257.795  Volume: 347.75
  Hydrophobic surface: 474.592  Hydrophilic surface: 118.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.