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


ENAMINE-ZINC03270966

 MMsINC code: MMs01342544
Type: Neutral
Formula: C23H24N4O2S
SMILES:   S(Cc1c(noc1C)C)c1nnc(n1-c1ccc(OCC)cc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O2S/c1-5-28-20-11-9-19(10-12-20)27-22(18-8-6-7-15(2)13-18)24-25-23(27)30-14-21-16(3)26-29-17(21)4/h6-13H,5,14H2,1-4H3

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)=118.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -7.90259  SlogP: 5.80496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115872  Sterimol/B1: 2.18259  Sterimol/B2: 4.53275  Sterimol/B3: 4.74789
  Sterimol/B4: 13.3127  Sterimol/L: 16.4607 
 
 Surface and Volume Properties
  Accessible surface: 726.531  Positive charged surface: 428.276  Negative charged surface: 298.255  Volume: 403.25
  Hydrophobic surface: 608.641  Hydrophilic surface: 117.89
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.