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


CHEMBRIDGE-ZINC02903476

 MMsINC code: MMs00739756
Type: Tautomer
Formula: C28H22N2S
SMILES:   S(C)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccc(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H22N2S/c1-31-25-18-16-24(17-19-25)28-29-26(22-10-6-3-7-11-22)27(30-28)23-14-12-21(13-15-23)20-8-4-2-5-9-20/h2-19H,1H3,(H,29,30)

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)=118.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.564 g/mol  logS: -10.9129  SlogP: 7.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202974  Sterimol/B1: 2.82209  Sterimol/B2: 3.44389  Sterimol/B3: 4.11796
  Sterimol/B4: 8.48591  Sterimol/L: 22.0537 
 
 Surface and Volume Properties
  Accessible surface: 717.595  Positive charged surface: 371.913  Negative charged surface: 335.627  Volume: 419.5
  Hydrophobic surface: 655.565  Hydrophilic surface: 62.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00739755
CHEMBRIDGE-ZINC02903476