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


PUBCHEM-ZINC06017478

 MMsINC code: MMs03493431
Type: Neutral
Formula: C27H24N4O5S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C\c2cc(OC)c(OCc3ccccc3)cc
2)cc1
InChI:   InChI=1/C27H24N4O5S/c1-35-25-18-20(8-14-24(25)36-19-21-6-3-2-4-7-21)9-15-26(32)30-22-10-12-23(13-11-22)37(33,34)31-27-28-16-5-17-29-27/h2-18H,19H2,1H3,(H,30,32)(H,28,29,31)/b15-9+

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)=88.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.578 g/mol  logS: -6.89579  SlogP: 4.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186834  Sterimol/B1: 2.14092  Sterimol/B2: 3.36466  Sterimol/B3: 4.05781
  Sterimol/B4: 9.89661  Sterimol/L: 25.6315 
 
 Surface and Volume Properties
  Accessible surface: 838.322  Positive charged surface: 507.851  Negative charged surface: 330.471  Volume: 469.25
  Hydrophobic surface: 662.051  Hydrophilic surface: 176.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.