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


CHEMSTAR-ZINC04044762

 MMsINC code: MMs01089242
Type: Neutral
Formula: C25H22N4O5S
SMILES:   S(O)(=O)(=O)c1cc(N=Nc2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3c2cccc3)c
cc1
InChI:   InChI=1/C25H22N4O5S/c1-29(2)23-13-6-5-12-21(23)26-25(31)20-15-22(18-10-3-4-11-19(18)24(20)30)28-27-16-8-7-9-17(14-16)35(32,33)34/h3-15,30H,1-2H3,(H,26,31)(H,32,33,34)/b28-27+

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)=178.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.54 g/mol  logS: -6.74108  SlogP: 4.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542493  Sterimol/B1: 3.69034  Sterimol/B2: 3.79564  Sterimol/B3: 4.03469
  Sterimol/B4: 12.3336  Sterimol/L: 17.0004 
 
 Surface and Volume Properties
  Accessible surface: 745.304  Positive charged surface: 413.823  Negative charged surface: 321.236  Volume: 433.625
  Hydrophobic surface: 569.61  Hydrophilic surface: 175.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs01089243
CHEMSTAR-ZINC04044762