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


PUBCHEM-ZINC02845211

 MMsINC code: MMs02936420
Type: Neutral
Formula: C24H26N4O8S2
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(NC(=O)CN(S(=O)(=O)C)c2cc([N+]
(=O)[O-])ccc2C)cc1
InChI:   InChI=1/C24H26N4O8S2/c1-4-36-21-11-6-19(7-12-21)26-38(34,35)22-13-8-18(9-14-22)25-24(29)16-27(37(3,32)33)23-15-20(28(30)31)10-5-17(23)2/h5-15,26H,4,16H2,1-3H3,(H,25,29)

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)=123.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.624 g/mol  logS: -6.285  SlogP: 3.50742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917751  Sterimol/B1: 2.07456  Sterimol/B2: 4.3432  Sterimol/B3: 4.76482
  Sterimol/B4: 11.0641  Sterimol/L: 19.1744 
 
 Surface and Volume Properties
  Accessible surface: 816.154  Positive charged surface: 423.515  Negative charged surface: 392.639  Volume: 476.375
  Hydrophobic surface: 540.787  Hydrophilic surface: 275.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.