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


ENAMINE-ZINC02620282

 MMsINC code: MMs01254881
Type: Neutral
Formula: C25H18N4O6S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)-c1oc(cc1)\C=C\1/N=C(OC/1=O)c1
ccc(OC)cc1
InChI:   InChI=1/C25H18N4O6S/c1-33-18-7-3-17(4-8-18)23-28-21(24(30)35-23)15-19-9-12-22(34-19)16-5-10-20(11-6-16)36(31,32)29-25-26-13-2-14-27-25/h2-15H,1H3,(H,26,27,29)/b21-15+

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)=76.6106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.507 g/mol  logS: -8.42058  SlogP: 3.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338219  Sterimol/B1: 4.11897  Sterimol/B2: 4.13674  Sterimol/B3: 4.78474
  Sterimol/B4: 7.05122  Sterimol/L: 23.6425 
 
 Surface and Volume Properties
  Accessible surface: 765.253  Positive charged surface: 465.546  Negative charged surface: 299.707  Volume: 433.125
  Hydrophobic surface: 581.578  Hydrophilic surface: 183.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.