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


ENAMINE-ZINC02652728

 MMsINC code: MMs01276524
Type: Neutral
Formula: C21H20N6O2S3
SMILES:   s1c2c(nc1SCc1nnc(SCC(=O)Nc3ccc(cc3)C(=O)N)n1CC)cccc2
InChI:   InChI=1/C21H20N6O2S3/c1-2-27-17(11-31-21-24-15-5-3-4-6-16(15)32-21)25-26-20(27)30-12-18(28)23-14-9-7-13(8-10-14)19(22)29/h3-10H,2,11-12H2,1H3,(H2,22,29)(H,23,28)

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)=77.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.629 g/mol  logS: -7.98426  SlogP: 4.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279035  Sterimol/B1: 1.969  Sterimol/B2: 2.54579  Sterimol/B3: 6.05749
  Sterimol/B4: 6.69532  Sterimol/L: 26.2384 
 
 Surface and Volume Properties
  Accessible surface: 772.076  Positive charged surface: 410.123  Negative charged surface: 361.953  Volume: 422
  Hydrophobic surface: 457.931  Hydrophilic surface: 314.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.