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


PUBCHEM-ZINC03030844

 MMsINC code: MMs02983041
Type: Neutral
Formula: C20H21FN2O3S
SMILES:   S1CC(N(C(=O)C)C1c1ccc(OC)cc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C20H21FN2O3S/c1-13(24)23-18(19(25)22-11-14-3-7-16(21)8-4-14)12-27-20(23)15-5-9-17(26-2)10-6-15/h3-10,18,20H,11-12H2,1-2H3,(H,22,25)/t18-,20+/m1/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)=92.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.463 g/mol  logS: -4.73966  SlogP: 3.4751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123495  Sterimol/B1: 2.39111  Sterimol/B2: 3.75978  Sterimol/B3: 6.56282
  Sterimol/B4: 8.08673  Sterimol/L: 16.7077 
 
 Surface and Volume Properties
  Accessible surface: 635.616  Positive charged surface: 395.514  Negative charged surface: 240.102  Volume: 354.625
  Hydrophobic surface: 531.921  Hydrophilic surface: 103.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.