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


ENAMINE-ZINC02680183

 MMsINC code: MMs01285473
Type: Neutral
Formula: C23H17N3OS
SMILES:   s1cc(c2c1ncnc2Oc1c2nc(ccc2ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H17N3OS/c1-14-6-9-16(10-7-14)18-12-28-23-20(18)22(24-13-25-23)27-19-5-3-4-17-11-8-15(2)26-21(17)19/h3-13H,1-2H3

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)=116.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.475 g/mol  logS: -8.44887  SlogP: 6.31564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128505  Sterimol/B1: 2.34078  Sterimol/B2: 2.8812  Sterimol/B3: 4.66221
  Sterimol/B4: 10.6355  Sterimol/L: 14.44 
 
 Surface and Volume Properties
  Accessible surface: 587.079  Positive charged surface: 331.983  Negative charged surface: 245.02  Volume: 362.5
  Hydrophobic surface: 512.944  Hydrophilic surface: 74.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.