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


COMGENEX-ZINC06802073

 MMsINC code: MMs01211497
Type: Neutral
Formula: C21H28N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C21H28N4O2S/c1-15-16(2)23-21(24-19(15)25-10-4-5-11-25)28-14-17-7-6-8-18(13-17)20(26)22-9-12-27-3/h6-8,13H,4-5,9-12,14H2,1-3H3,(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)=96.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -5.23246  SlogP: 3.62854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515577  Sterimol/B1: 2.97662  Sterimol/B2: 3.78508  Sterimol/B3: 5.84655
  Sterimol/B4: 7.44861  Sterimol/L: 21.1896 
 
 Surface and Volume Properties
  Accessible surface: 737.177  Positive charged surface: 538.136  Negative charged surface: 199.041  Volume: 394.25
  Hydrophobic surface: 623.419  Hydrophilic surface: 113.758
 
 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.