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


ENAMINE-ZINC04601787

 MMsINC code: MMs01550419
Type: Neutral
Formula: C19H15ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)C(Sc1ncnc2n(ncc12)-c1ccccc1)C
InChI:   InChI=1/C19H15ClN6OS/c1-12(18(27)25-16-8-7-13(20)9-21-16)28-19-15-10-24-26(17(15)22-11-23-19)14-5-3-2-4-6-14/h2-12H,1H3,(H,21,25,27)/t12-/m1/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)=103.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.889 g/mol  logS: -6.49654  SlogP: 3.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022558  Sterimol/B1: 2.2482  Sterimol/B2: 3.50536  Sterimol/B3: 4.76601
  Sterimol/B4: 5.38543  Sterimol/L: 22.5118 
 
 Surface and Volume Properties
  Accessible surface: 664.818  Positive charged surface: 371.911  Negative charged surface: 287.121  Volume: 360.375
  Hydrophobic surface: 509.6  Hydrophilic surface: 155.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.