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


ENAMINE-ZINC03414311

 MMsINC code: MMs01427973
Type: Neutral
Formula: C20H17N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(C(C)C)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C20H17N3O3S/c1-12(2)23-19(24)14-8-4-3-7-13(14)18(22-23)20(25)26-11-17-21-15-9-5-6-10-16(15)27-17/h3-10,12H,11H2,1-2H3

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)=107.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.43288  SlogP: 3.8744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570014  Sterimol/B1: 2.53447  Sterimol/B2: 2.80687  Sterimol/B3: 5.11948
  Sterimol/B4: 8.47697  Sterimol/L: 18.0874 
 
 Surface and Volume Properties
  Accessible surface: 646.16  Positive charged surface: 362.57  Negative charged surface: 283.589  Volume: 344.25
  Hydrophobic surface: 506.322  Hydrophilic surface: 139.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.