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


ENAMINE-ZINC05559116

 MMsINC code: MMs01622291
Type: Neutral
Formula: C19H15FN4O2S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)C1=NN(C(C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C19H15FN4O2S/c1-10(2)24-18(26)13-6-4-3-5-12(13)16(23-24)17(25)22-19-21-14-8-7-11(20)9-15(14)27-19/h3-10H,1-2H3,(H,21,22,25)

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)=94.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.419 g/mol  logS: -6.31814  SlogP: 3.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257678  Sterimol/B1: 2.37483  Sterimol/B2: 2.541  Sterimol/B3: 4.8744
  Sterimol/B4: 9.59406  Sterimol/L: 16.9603 
 
 Surface and Volume Properties
  Accessible surface: 608.484  Positive charged surface: 325.749  Negative charged surface: 282.734  Volume: 334.625
  Hydrophobic surface: 461.869  Hydrophilic surface: 146.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.