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


ENAMINE-ZINC03311082

 MMsINC code: MMs01363966
Type: Neutral
Formula: C21H24N4O3S3
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)ccc2nc1SC
InChI:   InChI=1/C21H24N4O3S3/c1-24(2)31(27,28)15-7-9-18(25-10-4-5-11-25)16(13-15)20(26)22-14-6-8-17-19(12-14)30-21(23-17)29-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,22,26)

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)=140.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.646 g/mol  logS: -6.05647  SlogP: 4.121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612566  Sterimol/B1: 2.21828  Sterimol/B2: 2.85041  Sterimol/B3: 4.54332
  Sterimol/B4: 11.2922  Sterimol/L: 19.845 
 
 Surface and Volume Properties
  Accessible surface: 739.752  Positive charged surface: 466.959  Negative charged surface: 272.793  Volume: 421.5
  Hydrophobic surface: 575.564  Hydrophilic surface: 164.188
 
 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.