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


COMGENEX-ZINC04806188

MMsINC code: MMs01163306

Type: Neutral
Formula: C20H20N4O4S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1cc(OC)ccc1)C)-c1cc(OC)ccc1
InChI:   InChI=1/C20H20N4O4S/c1-12(21-18(26)13-6-4-8-15(10-13)27-2)17(25)22-20-24-23-19(29-20)14-7-5-9-16(11-14)28-3/h4-12H,1-3H3,(H,21,26)(H,22,24,25)/t12-/m1/s1

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)=104.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -6.57928  SlogP: 2.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111391  Sterimol/B1: 2.23139  Sterimol/B2: 2.44502  Sterimol/B3: 3.79886
  Sterimol/B4: 8.03375  Sterimol/L: 23.5541 
 
 Surface and Volume Properties
  Accessible surface: 701.543  Positive charged surface: 429.17  Negative charged surface: 272.373  Volume: 373.875
  Hydrophobic surface: 535.272  Hydrophilic surface: 166.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.