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


NCID-ZINC06003651

 MMsINC code: MMs02515031
Type: Neutral
Formula: C16H19FN2O4S
SMILES:   S(=O)(CC(OCN1C=C(C)C(=O)NC1=O)CF)c1ccc(cc1)C
InChI:   InChI=1/C16H19FN2O4S/c1-11-3-5-14(6-4-11)24(22)9-13(7-17)23-10-19-8-12(2)15(20)18-16(19)21/h3-6,8,13H,7,9-10H2,1-2H3,(H,18,20,21)/t13-,24+/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)=26.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.402 g/mol  logS: -3.05427  SlogP: 1.87042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0532032  Sterimol/B1: 2.71677  Sterimol/B2: 3.60843  Sterimol/B3: 4.70982
  Sterimol/B4: 6.63927  Sterimol/L: 18.1351 
 
 Surface and Volume Properties
  Accessible surface: 596.655  Positive charged surface: 359.752  Negative charged surface: 236.903  Volume: 314.75
  Hydrophobic surface: 423.003  Hydrophilic surface: 173.652
 
 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.