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


IBS-ZINC02398077

 MMsINC code: MMs01850879
Type: Neutral
Formula: C26H24N4O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H24N4O2S/c1-17-12-13-20(16-18(17)2)33(31,32)24-23-26(29-22-11-7-6-10-21(22)28-23)30(25(24)27)15-14-19-8-4-3-5-9-19/h3-13,16H,14-15,27H2,1-2H3

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)=128.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.57 g/mol  logS: -7.32031  SlogP: 5.12541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751812  Sterimol/B1: 2.11362  Sterimol/B2: 2.95443  Sterimol/B3: 6.50231
  Sterimol/B4: 10.7229  Sterimol/L: 18.3063 
 
 Surface and Volume Properties
  Accessible surface: 738.723  Positive charged surface: 408.78  Negative charged surface: 329.943  Volume: 430.125
  Hydrophobic surface: 625.902  Hydrophilic surface: 112.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.