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


ENAMINE-ZINC02229890

 MMsINC code: MMs01248746
Type: Neutral
Formula: C23H19N5O5S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(ccc1)C(O)=O)cccc2)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C23H19N5O5S/c1-14(29)24-16-9-11-18(12-10-16)34(32,33)28-22-21(26-19-7-2-3-8-20(19)27-22)25-17-6-4-5-15(13-17)23(30)31/h2-13H,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31)

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)=123.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.501 g/mol  logS: -4.76761  SlogP: 3.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143721  Sterimol/B1: 2.32538  Sterimol/B2: 5.04614  Sterimol/B3: 6.70002
  Sterimol/B4: 7.94323  Sterimol/L: 18.7136 
 
 Surface and Volume Properties
  Accessible surface: 712.658  Positive charged surface: 381.737  Negative charged surface: 330.921  Volume: 409.5
  Hydrophobic surface: 451.95  Hydrophilic surface: 260.708
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01248747
ENAMINE-ZINC02229890