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


COMGENEX-ZINC04710045

 MMsINC code: MMs01153855
Type: Neutral
Formula: C18H23N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1cc(C)c(cc1)C)C(OC)=O
InChI:   InChI=1/C18H23N3O4S/c1-12-5-6-14(9-13(12)2)19-18(23)21(7-8-24-3)10-16-20-15(11-26-16)17(22)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,19,23)

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)=78.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.41668  SlogP: 3.49344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693284  Sterimol/B1: 3.38018  Sterimol/B2: 3.83311  Sterimol/B3: 4.0435
  Sterimol/B4: 8.95354  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 674.221  Positive charged surface: 467.853  Negative charged surface: 206.368  Volume: 355.75
  Hydrophobic surface: 591.768  Hydrophilic surface: 82.453
 
 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.