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


ENAMINE-ZINC06320147

 MMsINC code: MMs01661652
Type: Neutral
Formula: C23H22N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1cc(OC)c(OC)cc1)-c1cccnc1
InChI:   InChI=1/C23H22N4O2S/c1-28-17-10-9-15(12-18(17)29-2)25-22-20-16-7-3-4-8-19(16)30-23(20)27-21(26-22)14-6-5-11-24-13-14/h5-6,9-13H,3-4,7-8H2,1-2H3,(H,25,26,27)

Download   format file 
Drug Similarity  |  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)=120.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.10134  SlogP: 5.39284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562002  Sterimol/B1: 2.51233  Sterimol/B2: 4.94561  Sterimol/B3: 5.42389
  Sterimol/B4: 10.2749  Sterimol/L: 16.3804 
 
 Surface and Volume Properties
  Accessible surface: 676.32  Positive charged surface: 488.123  Negative charged surface: 176.846  Volume: 390.375
  Hydrophobic surface: 604.621  Hydrophilic surface: 71.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.